MMsINC Database Search


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MMsINC code: MMs00975738

Type: Neutral
Formula: C₂₅H₂₀ClN₃O

SMILES:

Clc1ccc(-n2nc(c3c2c2cc(ccc2nc3)C)-c2ccc(OCC)cc2)cc1

InChI:

InChI=1/C25H20ClN3O/c1-3-30-20-11-5-17(6-12-20)24-22-15-27-23-13-4-16(2)14-21(23)25(22)29(28-24)19-9-7-18(26)8-10-19/h4-15H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.197 kcal/mol

Physical Properties
Molecular Weight: 413.908 g/mol	logS: -7.95499	SlogP: 6.60122	Reactive groups: 0

Topological Properties
Globularity: 0.0248025	Sterimol/B1: 3.13735	Sterimol/B2: 3.27079	Sterimol/B3: 6.03479
Sterimol/B4: 6.63349	Sterimol/L: 18.8496

Surface and Volume Properties
Accessible surface: 681.426	Positive charged surface: 368.064	Negative charged surface: 303.47	Volume: 392.875
Hydrophobic surface: 613.953	Hydrophilic surface: 67.473

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.