MMsINC Database Search


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MMsINC code: MMs01005657

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccccc1CNC(=O)CCc1nc2cccnc2n1Cc1ccccc1

InChI:

InChI=1/C23H21ClN4O/c24-19-10-5-4-9-18(19)15-26-22(29)13-12-21-27-20-11-6-14-25-23(20)28(21)16-17-7-2-1-3-8-17/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)=69.4475 kcal/mol

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

Topological Properties
Globularity: 0.0697153	Sterimol/B1: 2.30153	Sterimol/B2: 3.37745	Sterimol/B3: 4.72837
Sterimol/B4: 9.94844	Sterimol/L: 17.9631

Surface and Volume Properties
Accessible surface: 686.603	Positive charged surface: 396.591	Negative charged surface: 290.012	Volume: 385.25
Hydrophobic surface: 605.4	Hydrophilic surface: 81.203

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.