MMsINC Database Search


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MMsINC code: MMs01495094

Type: Neutral
Formula: C₂₅H₂₅ClN₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)CN(C(=O)C(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C25H25ClN2O2/c1-2-28(18-23(29)27-17-19-13-15-22(26)16-14-19)25(30)24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-16,24H,2,17-18H2,1H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.139 kcal/mol

Physical Properties
Molecular Weight: 420.94 g/mol	logS: -6.13092	SlogP: 4.9032	Reactive groups: 0

Topological Properties
Globularity: 0.0989671	Sterimol/B1: 2.09841	Sterimol/B2: 3.02565	Sterimol/B3: 5.91071
Sterimol/B4: 9.75071	Sterimol/L: 19.1686

Surface and Volume Properties
Accessible surface: 714.286	Positive charged surface: 398.921	Negative charged surface: 315.365	Volume: 414.75
Hydrophobic surface: 637.163	Hydrophilic surface: 77.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.