MMsINC Database Search


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MMsINC code: MMs02931377

Type: Ionized
Formula: C₂₅H₂₆ClN₂O+

SMILES:

Clc1ccccc1CC(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25ClN2O/c26-23-14-8-7-13-22(23)19-24(29)27-15-17-28(18-16-27)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21/h1-14,25H,15-19H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.02 kcal/mol

Physical Properties
Molecular Weight: 405.949 g/mol	logS: -5.77892	SlogP: 3.49467	Reactive groups: 0

Topological Properties
Globularity: 0.10625	Sterimol/B1: 2.32435	Sterimol/B2: 3.96043	Sterimol/B3: 4.2976
Sterimol/B4: 9.58613	Sterimol/L: 17.5761

Surface and Volume Properties
Accessible surface: 689.302	Positive charged surface: 409.651	Negative charged surface: 279.651	Volume: 411.5
Hydrophobic surface: 652.19	Hydrophilic surface: 37.112

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

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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Parent related molecule:

MMs02931376
PUBCHEM-ZINC02807754