MMsINC Database Search


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MMsINC code: MMs00903063

Type: Neutral
Formula: C₂₄H₂₂ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)c1cc2nc(n(c2cc1)-c1ccc(OCC)cc1)C

InChI:

InChI=1/C24H22ClN3O2/c1-3-30-20-11-9-19(10-12-20)28-16(2)27-22-14-17(8-13-23(22)28)24(29)26-15-18-6-4-5-7-21(18)25/h4-14H,3,15H2,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4075 kcal/mol

Physical Properties
Molecular Weight: 419.912 g/mol	logS: -6.54065	SlogP: 5.58242	Reactive groups: 0

Topological Properties
Globularity: 0.0387712	Sterimol/B1: 2.23733	Sterimol/B2: 3.81883	Sterimol/B3: 4.60254
Sterimol/B4: 10.2065	Sterimol/L: 19.3029

Surface and Volume Properties
Accessible surface: 725.236	Positive charged surface: 408.251	Negative charged surface: 316.985	Volume: 399
Hydrophobic surface: 626.272	Hydrophilic surface: 98.964

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.