MMsINC Database Search


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MMsINC code: MMs00572359

Type: Neutral
Formula: C₂₁H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CN1c2c(cccc2)C(O)(Cc2ccncc2)C1=O

InChI:

InChI=1/C21H17ClN2O2/c22-18-7-3-1-5-16(18)14-24-19-8-4-2-6-17(19)21(26,20(24)25)13-15-9-11-23-12-10-15/h1-12,26H,13-14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.326 kcal/mol

Physical Properties
Molecular Weight: 364.832 g/mol	logS: -4.47426	SlogP: 4.28997	Reactive groups: 0

Topological Properties
Globularity: 0.127039	Sterimol/B1: 2.55906	Sterimol/B2: 3.79228	Sterimol/B3: 4.86604
Sterimol/B4: 8.5292	Sterimol/L: 14.1597

Surface and Volume Properties
Accessible surface: 544.763	Positive charged surface: 321.91	Negative charged surface: 222.854	Volume: 335.125
Hydrophobic surface: 479.178	Hydrophilic surface: 65.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.