MMsINC Database Search


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MMsINC code: MMs00656934

Type: Neutral
Formula: C₂₃H₂₀ClN₃O

SMILES:

Clc1cc(C(Nc2cccnc2)c2cc(ccc2C)C)c(O)c2ncccc12

InChI:

InChI=1/C23H20ClN3O/c1-14-7-8-15(2)18(11-14)21(27-16-5-3-9-25-13-16)19-12-20(24)17-6-4-10-26-22(17)23(19)28/h3-13,21,27-28H,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.522 kcal/mol

Physical Properties
Molecular Weight: 389.886 g/mol	logS: -5.36772	SlogP: 5.90264	Reactive groups: 0

Topological Properties
Globularity: 0.206746	Sterimol/B1: 2.38794	Sterimol/B2: 2.77203	Sterimol/B3: 7.01785
Sterimol/B4: 8.71375	Sterimol/L: 15.1649

Surface and Volume Properties
Accessible surface: 632.355	Positive charged surface: 376.805	Negative charged surface: 250.248	Volume: 371.5
Hydrophobic surface: 552.674	Hydrophilic surface: 79.681

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.