MMsINC Database Search


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MMsINC code: MMs01164412

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₂

SMILES:

Clc1ccccc1-c1nn(-c2ccc(cc2C)C)c(c1)C(=O)NCc1occc1

InChI:

InChI=1/C23H20ClN3O2/c1-15-9-10-21(16(2)12-15)27-22(23(28)25-14-17-6-5-11-29-17)13-20(26-27)18-7-3-4-8-19(18)24/h3-13H,14H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9972 kcal/mol

Physical Properties
Molecular Weight: 405.885 g/mol	logS: -7.12117	SlogP: 5.59894	Reactive groups: 0

Topological Properties
Globularity: 0.0691153	Sterimol/B1: 2.42566	Sterimol/B2: 3.28487	Sterimol/B3: 4.87554
Sterimol/B4: 8.13389	Sterimol/L: 17.7575

Surface and Volume Properties
Accessible surface: 628.974	Positive charged surface: 334.67	Negative charged surface: 294.304	Volume: 381.375
Hydrophobic surface: 567.178	Hydrophilic surface: 61.796

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.