MMsINC Database Search


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MMsINC code: MMs02291840

Type: Neutral
Formula: C₂₄H₁₈ClN₃O₂

SMILES:

Clc1cc2c(N(CC#N)C(=O)C(N=C2c2ccc(O)cc2)Cc2ccccc2)cc1

InChI:

InChI=1/C24H18ClN3O2/c25-18-8-11-22-20(15-18)23(17-6-9-19(29)10-7-17)27-21(24(30)28(22)13-12-26)14-16-4-2-1-3-5-16/h1-11,15,21,29H,13-14H2/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.697 kcal/mol

Physical Properties
Molecular Weight: 415.88 g/mol	logS: -6.37648	SlogP: 4.36445	Reactive groups: 0

Topological Properties
Globularity: 0.340019	Sterimol/B1: 3.79951	Sterimol/B2: 5.10044	Sterimol/B3: 5.98137
Sterimol/B4: 8.50549	Sterimol/L: 13.5446

Surface and Volume Properties
Accessible surface: 639.996	Positive charged surface: 312.776	Negative charged surface: 327.22	Volume: 381.25
Hydrophobic surface: 471.774	Hydrophilic surface: 168.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.