MMsINC Database Search


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MMsINC code: MMs00958801

Type: Neutral
Formula: C₂₅H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)C1=Nc2n(cc(n2)-c2ccccc2)C(C1)c1ccc(OC)cc1

InChI:

InChI=1/C25H20ClN3O/c1-30-21-13-9-19(10-14-21)24-15-22(18-7-11-20(26)12-8-18)27-25-28-23(16-29(24)25)17-5-3-2-4-6-17/h2-14,16,24H,15H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.758 kcal/mol

Physical Properties
Molecular Weight: 413.908 g/mol	logS: -7.6869	SlogP: 6.4215	Reactive groups: 0

Topological Properties
Globularity: 0.0668301	Sterimol/B1: 2.14853	Sterimol/B2: 2.42218	Sterimol/B3: 5.52099
Sterimol/B4: 12.6258	Sterimol/L: 18.4711

Surface and Volume Properties
Accessible surface: 694.64	Positive charged surface: 384.065	Negative charged surface: 310.575	Volume: 392.125
Hydrophobic surface: 638.443	Hydrophilic surface: 56.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.