MMsINC Database Search


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MMsINC code: MMs00454386

Type: Neutral
Formula: C₂₅H₁₈ClN₃O

SMILES:

Clc1cc(-n2nc(c3c2-c2c4N(CCCc4ccc2)C3=O)-c2ccccc2)ccc1

InChI:

InChI=1/C25H18ClN3O/c26-18-11-5-12-19(15-18)29-24-20-13-4-9-17-10-6-14-28(23(17)20)25(30)21(24)22(27-29)16-7-2-1-3-8-16/h1-5,7-9,11-13,15H,6,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.66 kcal/mol

Physical Properties
Molecular Weight: 411.892 g/mol	logS: -7.66758	SlogP: 5.76607	Reactive groups: 0

Topological Properties
Globularity: 0.0626205	Sterimol/B1: 3.20104	Sterimol/B2: 4.14177	Sterimol/B3: 7.34332
Sterimol/B4: 7.78802	Sterimol/L: 15.089

Surface and Volume Properties
Accessible surface: 638.698	Positive charged surface: 340.886	Negative charged surface: 297.812	Volume: 378.5
Hydrophobic surface: 597.008	Hydrophilic surface: 41.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.