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NCID-ZINC05941321
MMsINC code: MMs02512460
Type:
Neutral
Formula:
C
2
4
H
3
2
N
2
O
3
SMILES:
Oc1cc2CCC3C4CC(=O)N(CCN5CCCC5)C(=O)C4(CCC3c2cc1)C
InChI:
InChI=1/C24H32N2O3/c1-24-9-8-19-18-7-5-17(27)14-16(18)4-6-20(19)21(24)15-22(28)26(23(24)29)13-12-25-10-2-3-11-25/h5,7,14,19-21,27H,2-4,6,8-13,15H2,1H3/t19-,20+,21+,24-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=172.305 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 396.531 g/mol
logS: -4.48362
SlogP: 3.30917
Reactive groups: 0
Topological Properties
Globularity: 0.202169
Sterimol/B1: 2.10463
Sterimol/B2: 3.38901
Sterimol/B3: 5.10052
Sterimol/B4: 11.3886
Sterimol/L: 13.0309
Surface and Volume Properties
Accessible surface: 613.671
Positive charged surface: 436.532
Negative charged surface: 177.139
Volume: 383.75
Hydrophobic surface: 495.507
Hydrophilic surface: 118.164
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 4
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
search links for this molecule:
Ions/Tautomers related molecules
MMs02512461
NCID-ZINC05941321