MMsINC Database Search


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MMsINC code: MMs02498020

Type: Ionized
Formula: C₂₂H₂₈NO₂+

SMILES:

OC1(CC[NH+](CC1C(=O)c1ccc(cc1)C)CC)c1ccc(cc1)C

InChI:

InChI=1/C22H27NO2/c1-4-23-14-13-22(25,19-11-7-17(3)8-12-19)20(15-23)21(24)18-9-5-16(2)6-10-18/h5-12,20,25H,4,13-15H2,1-3H3/p+1/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4081 kcal/mol

Physical Properties
Molecular Weight: 338.471 g/mol	logS: -4.51079	SlogP: 2.61014	Reactive groups: 0

Topological Properties
Globularity: 0.140065	Sterimol/B1: 2.95844	Sterimol/B2: 4.07645	Sterimol/B3: 4.64637
Sterimol/B4: 5.87909	Sterimol/L: 14.9571

Surface and Volume Properties
Accessible surface: 577.622	Positive charged surface: 416.218	Negative charged surface: 161.404	Volume: 361.625
Hydrophobic surface: 497.969	Hydrophilic surface: 79.653

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02498019
NCID-ZINC05807726