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PUBCHEM-ZINC05499998

MMsINC code: MMs03288011

Type: Ionized
Formula: C₂₇H₃₃N₂O₂+

SMILES:

O(C(=O)C1CC2(C([NH+](CCC2)Cc2ccccc2)c2c1n(c1c2cccc1)C)CC)C

InChI:

InChI=1/C27H32N2O2/c1-4-27-15-10-16-29(18-19-11-6-5-7-12-19)25(27)23-20-13-8-9-14-22(20)28(2)24(23)21(17-27)26(30)31-3/h5-9,11-14,21,25H,4,10,15-18H2,1-3H3/p+1/t21-,25-,27+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7224 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.573 g/mol	logS: -5.35074	SlogP: 4.8761	Reactive groups: 0

Topological Properties
Globularity: 0.535971	Sterimol/B1: 2.32498	Sterimol/B2: 4.727	Sterimol/B3: 7.77734
Sterimol/B4: 9.99298	Sterimol/L: 14.1288

Surface and Volume Properties
Accessible surface: 667.204	Positive charged surface: 482.554	Negative charged surface: 183.792	Volume: 434.125
Hydrophobic surface: 634.451	Hydrophilic surface: 32.753

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs03288010
PUBCHEM-ZINC05499998