MMsINC Database Search


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MMsINC code: MMs01152698

Type: Neutral
Formula: C₂₅H₂₂ClN₃O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCc1ccncc1)-c1ccccc1C

InChI:

InChI=1/C25H22ClN3O/c1-17-5-3-4-6-23(17)29-18(2)22(15-24(29)20-7-9-21(26)10-8-20)25(30)28-16-19-11-13-27-14-12-19/h3-15H,16H2,1-2H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.336 kcal/mol

Physical Properties
Molecular Weight: 415.924 g/mol	logS: -5.80519	SlogP: 6.00594	Reactive groups: 0

Topological Properties
Globularity: 0.086627	Sterimol/B1: 2.2157	Sterimol/B2: 4.08885	Sterimol/B3: 6.19772
Sterimol/B4: 8.81343	Sterimol/L: 17.4605

Surface and Volume Properties
Accessible surface: 687.648	Positive charged surface: 395.618	Negative charged surface: 292.03	Volume: 401.125
Hydrophobic surface: 626.109	Hydrophilic surface: 61.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.