MMsINC Database Search


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MMsINC code: MMs00962145

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)CNC(=O)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C23H21ClN4O/c24-19-10-8-17(9-11-19)15-26-22(29)13-12-21-27-20-7-4-14-25-23(20)28(21)16-18-5-2-1-3-6-18/h1-11,14H,12-13,15-16H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7747 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -5.86894	SlogP: 4.91477	Reactive groups: 0

Topological Properties
Globularity: 0.0651592	Sterimol/B1: 2.29781	Sterimol/B2: 3.38694	Sterimol/B3: 4.45219
Sterimol/B4: 9.95023	Sterimol/L: 19.0856

Surface and Volume Properties
Accessible surface: 697.859	Positive charged surface: 398.307	Negative charged surface: 299.551	Volume: 385.875
Hydrophobic surface: 611.85	Hydrophilic surface: 86.009

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.