MMsINC Database Search


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MMsINC code: MMs01163203

Type: Neutral
Formula: C₂₄H₂₁ClN₄O

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)N1CCc2c(C1)cccc2)-c1n(ccc1)C

InChI:

InChI=1/C24H21ClN4O/c1-27-13-6-11-22(27)20-15-23(29(26-20)21-10-5-4-9-19(21)25)24(30)28-14-12-17-7-2-3-8-18(17)16-28/h2-11,13,15H,12,14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.008 kcal/mol

Physical Properties
Molecular Weight: 416.912 g/mol	logS: -5.11912	SlogP: 5.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0757407	Sterimol/B1: 2.97431	Sterimol/B2: 4.80894	Sterimol/B3: 5.32577
Sterimol/B4: 8.69569	Sterimol/L: 16.2229

Surface and Volume Properties
Accessible surface: 649.066	Positive charged surface: 367.81	Negative charged surface: 281.256	Volume: 392.375
Hydrophobic surface: 591.186	Hydrophilic surface: 57.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.