MMsINC Database Search


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MMsINC code: MMs00267492

Type: Neutral
Formula: C₂₃H₂₁ClN₂O

SMILES:

Clc1ccc(NC2CC(N(c3c2cccc3)C(=O)c2ccccc2)C)cc1

InChI:

InChI=1/C23H21ClN2O/c1-16-15-21(25-19-13-11-18(24)12-14-19)20-9-5-6-10-22(20)26(16)23(27)17-7-3-2-4-8-17/h2-14,16,21,25H,15H2,1H3/t16-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.004 kcal/mol

Physical Properties
Molecular Weight: 376.887 g/mol	logS: -6.22535	SlogP: 6.0277	Reactive groups: 0

Topological Properties
Globularity: 0.0868963	Sterimol/B1: 2.13945	Sterimol/B2: 2.61243	Sterimol/B3: 5.619
Sterimol/B4: 7.36902	Sterimol/L: 18.3877

Surface and Volume Properties
Accessible surface: 615.712	Positive charged surface: 307.668	Negative charged surface: 308.043	Volume: 359.5
Hydrophobic surface: 562.299	Hydrophilic surface: 53.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.