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NCID-ZINC05208751
MMsINC code: MMs02449211
Type:
Tautomer
Formula:
C
2
6
H
4
7
N
SMILES:
N1C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CCC1)C)C
InChI:
InChI=1/C26H47N/c1-18(2)8-6-9-19(3)21-11-12-22-20-10-13-24-26(5,15-7-17-27-24)23(20)14-16-25(21,22)4/h18-24,27H,6-17H2,1-5H3/t19-,20+,21-,22-,23+,24+,25+,26+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=222.046 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 373.669 g/mol
logS: -9.49677
SlogP: 7.0596
Reactive groups: 0
Topological Properties
Globularity: 0.097908
Sterimol/B1: 3.05753
Sterimol/B2: 3.8888
Sterimol/B3: 4.05885
Sterimol/B4: 8.5963
Sterimol/L: 16.8059
Surface and Volume Properties
Accessible surface: 648.679
Positive charged surface: 510.315
Negative charged surface: 138.364
Volume: 421.625
Hydrophobic surface: 542.391
Hydrophilic surface: 106.288
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 0
Chiral centers: 8
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 1
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Parent related molecule:
MMs02449210
NCID-ZINC05208751