MMsINC Database Search


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MMsINC code: MMs00746954

Type: Neutral
Formula: C₂₅H₂₁ClN₄O₃

SMILES:

Clc1ccccc1C(Nc1ccc(cc1)Cc1ccncc1)=C1C(=O)N(C)C(=O)N(C)C1=O

InChI:

InChI=1/C25H21ClN4O3/c1-29-23(31)21(24(32)30(2)25(29)33)22(19-5-3-4-6-20(19)26)28-18-9-7-16(8-10-18)15-17-11-13-27-14-12-17/h3-14,28H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1031 kcal/mol

Physical Properties
Molecular Weight: 460.921 g/mol	logS: -5.848	SlogP: 4.19937	Reactive groups: 0

Topological Properties
Globularity: 0.0972125	Sterimol/B1: 2.04314	Sterimol/B2: 3.69078	Sterimol/B3: 5.61694
Sterimol/B4: 10.0686	Sterimol/L: 17.2247

Surface and Volume Properties
Accessible surface: 705.16	Positive charged surface: 472.982	Negative charged surface: 232.177	Volume: 421.75
Hydrophobic surface: 610.17	Hydrophilic surface: 94.99

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.