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NANOSIN-ZINC04256567
MMsINC code: MMs02204827
Type:
Neutral
Formula:
C
2
0
H
3
7
N
5
O
8
SMILES:
OC(=O)CN(CC(=O)NC(C)C)CCN(CCN(CC(=O)NC(C)C)CC(O)=O)CC(O)=O
InChI:
InChI=1/C20H37N5O8/c1-14(2)21-16(26)9-24(12-19(30)31)7-5-23(11-18(28)29)6-8-25(13-20(32)33)10-17(27)22-15(3)4/h14-15H,5-13H2,1-4H3,(H,21,26)(H,22,27)(H,28,29)(H,30,31)(H,32,33)
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=148.28 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 475.543 g/mol
logS: -0.92571
SlogP: -1.8046
Reactive groups: 0
Topological Properties
Globularity: 0.171187
Sterimol/B1: 3.19819
Sterimol/B2: 5.40759
Sterimol/B3: 6.71566
Sterimol/B4: 10.6403
Sterimol/L: 17.868
Surface and Volume Properties
Accessible surface: 837.929
Positive charged surface: 600.212
Negative charged surface: 237.716
Volume: 448.625
Hydrophobic surface: 423.464
Hydrophilic surface: 414.465
Pharmacophoric Properties
Hydrogen bond donors: 8
Hydrogen bond acceptors: 11
Acid groups: 0
Basic groups: 0
Chiral centers: 0
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs02204828
NANOSIN-ZINC04256567