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NCID-ZINC05208751
MMsINC code: MMs02449210
Type:
Neutral
Formula:
C
2
6
H
4
8
N+
SMILES:
[NH2+]1C2CCC3C4CCC(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/p+1/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)=106.476 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 374.677 g/mol
logS: -9.47238
SlogP: 6.0334
Reactive groups: 0
Topological Properties
Globularity: 0.111721
Sterimol/B1: 3.95118
Sterimol/B2: 4.12373
Sterimol/B3: 4.45867
Sterimol/B4: 7.58022
Sterimol/L: 16.5208
Surface and Volume Properties
Accessible surface: 676.362
Positive charged surface: 557.758
Negative charged surface: 118.604
Volume: 437.25
Hydrophobic surface: 560.18
Hydrophilic surface: 116.182
Pharmacophoric Properties
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Acid groups: 0
Basic groups: 1
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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Ions/Tautomers related molecules
MMs02449211
NCID-ZINC05208751