MMsINC Database Search


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MMsINC code: MMs00999123

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N(Cc1ccc(N(C)C)cc1)Cc1occc1

InChI:

InChI=1/C21H21ClN2O2/c1-23(2)19-11-5-16(6-12-19)14-24(15-20-4-3-13-26-20)21(25)17-7-9-18(22)10-8-17/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.996 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -5.37409	SlogP: 5.3744	Reactive groups: 0

Topological Properties
Globularity: 0.0852768	Sterimol/B1: 3.74761	Sterimol/B2: 4.04405	Sterimol/B3: 4.9456
Sterimol/B4: 8.2281	Sterimol/L: 16.2309

Surface and Volume Properties
Accessible surface: 625.929	Positive charged surface: 354.75	Negative charged surface: 271.179	Volume: 354.875
Hydrophobic surface: 586.288	Hydrophilic surface: 39.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.