MMsINC Database Search


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MMsINC code: MMs01070258

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1cc(NC(=O)c2c3c(nc(c2)C)n(nc3C)-c2ccc(cc2)C)ccc1C

InChI:

InChI=1/C23H21ClN4O/c1-13-5-9-18(10-6-13)28-22-21(16(4)27-28)19(11-15(3)25-22)23(29)26-17-8-7-14(2)20(24)12-17/h5-12H,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.179 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.32984	SlogP: 5.55988	Reactive groups: 0

Topological Properties
Globularity: 0.0325649	Sterimol/B1: 3.46001	Sterimol/B2: 4.23662	Sterimol/B3: 4.70042
Sterimol/B4: 6.76178	Sterimol/L: 20.6831

Surface and Volume Properties
Accessible surface: 687.792	Positive charged surface: 384.398	Negative charged surface: 297.445	Volume: 384.625
Hydrophobic surface: 649.835	Hydrophilic surface: 37.957

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.