MMsINC Database Search


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MMsINC code: MMs01070237

Type: Neutral
Formula: C₂₃H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)CNC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)C

InChI:

InChI=1/C23H21ClN4O/c1-14-4-10-19(11-5-14)28-22-21(16(3)27-28)20(12-15(2)26-22)23(29)25-13-17-6-8-18(24)9-7-17/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.66 kcal/mol

Physical Properties
Molecular Weight: 404.901 g/mol	logS: -7.11341	SlogP: 5.19556	Reactive groups: 0

Topological Properties
Globularity: 0.0478804	Sterimol/B1: 3.6604	Sterimol/B2: 4.28658	Sterimol/B3: 5.06316
Sterimol/B4: 6.04697	Sterimol/L: 21.2128

Surface and Volume Properties
Accessible surface: 702.194	Positive charged surface: 385.574	Negative charged surface: 310.922	Volume: 386.75
Hydrophobic surface: 655.658	Hydrophilic surface: 46.536

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.