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ENAMINE-ZINC03292825
MMsINC code: MMs01354178
Type:
Ionized
Formula:
C
2
4
H
3
0
N
3
O+
SMILES:
O=C(NCC([NH+](C)C)c1ccccc1)c1cc2c3CC(CCc3[nH]c2cc1)C
InChI:
InChI=1/C24H29N3O/c1-16-9-11-21-19(13-16)20-14-18(10-12-22(20)26-21)24(28)25-15-23(27(2)3)17-7-5-4-6-8-17/h4-8,10,12,14,16,23,26H,9,11,13,15H2,1-3H3,(H,25,28)/p+1/t16-,23+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=68.6492 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 376.524 g/mol
logS: -5.06634
SlogP: 3.00374
Reactive groups: 0
Topological Properties
Globularity: 0.0456422
Sterimol/B1: 2.81428
Sterimol/B2: 3.51843
Sterimol/B3: 4.19896
Sterimol/B4: 8.21708
Sterimol/L: 18.1304
Surface and Volume Properties
Accessible surface: 677.596
Positive charged surface: 509.873
Negative charged surface: 162.32
Volume: 399.125
Hydrophobic surface: 544.054
Hydrophilic surface: 133.542
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Acid groups: 0
Basic groups: 1
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
search links for this molecule:
Parent related molecule:
MMs01354177
ENAMINE-ZINC03292825