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NANOSIN-ZINC04244439
MMsINC code: MMs02204296
Type:
Neutral
Formula:
C
2
4
H
2
9
N
5
O
6
SMILES:
O=C1N(C(N(O)C(=O)Nc2ccccc2C)C(N1CC(=O)NCC(O)=O)(C)C)c1ccccc1
C
InChI:
InChI=1/C24H29N5O6/c1-15-9-5-7-11-17(15)26-22(33)29(35)21-24(3,4)27(14-19(30)25-13-20(31)32)23(34)28(21)18-12-8-6-10-16(18)2/h5-12,21,35H,13-14H2,1-4H3,(H,25,30)(H,26,33)(H,31,32)/t21-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=177.65 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 483.525 g/mol
logS: -4.03059
SlogP: 2.77424
Reactive groups: 0
Topological Properties
Globularity: 0.264545
Sterimol/B1: 3.76539
Sterimol/B2: 3.8483
Sterimol/B3: 5.92248
Sterimol/B4: 9.41318
Sterimol/L: 16.3041
Surface and Volume Properties
Accessible surface: 712.836
Positive charged surface: 434.759
Negative charged surface: 278.077
Volume: 446.375
Hydrophobic surface: 484.898
Hydrophilic surface: 227.938
Pharmacophoric Properties
Hydrogen bond donors: 5
Hydrogen bond acceptors: 6
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02204297
NANOSIN-ZINC04244439