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PUBCHEM-ZINC04959772
MMsINC code: MMs03186327
Type:
Neutral
Formula:
C
2
3
H
3
6
N
4
O
SMILES:
OC(CN1C2CCCc3c2n(CC1)c1c3cccc1)CNCCN(CC)CC
InChI:
InChI=1/C23H36N4O/c1-3-25(4-2)13-12-24-16-18(28)17-26-14-15-27-21-10-6-5-8-19(21)20-9-7-11-22(26)23(20)27/h5-6,8,10,18,22,24,28H,3-4,7,9,11-17H2,1-2H3/t18-,22-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=93.8387 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 384.568 g/mol
logS: -2.44612
SlogP: 2.98847
Reactive groups: 0
Topological Properties
Globularity: 0.0223755
Sterimol/B1: 2.60772
Sterimol/B2: 2.82063
Sterimol/B3: 3.83988
Sterimol/B4: 7.92365
Sterimol/L: 21.5704
Surface and Volume Properties
Accessible surface: 719.228
Positive charged surface: 554.438
Negative charged surface: 159.379
Volume: 405.625
Hydrophobic surface: 619.986
Hydrophilic surface: 99.242
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs03186328
PUBCHEM-ZINC04959772