MMsINC Database Search


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MMsINC code: MMs02102837

Type: Neutral
Formula: C₂₃H₁₈ClN₃O₂

SMILES:

Clc1ccc(N(C(=O)C=2c3c(cccc3)C(=O)N(C=2)Cc2cccnc2)C)cc1

InChI:

InChI=1/C23H18ClN3O2/c1-26(18-10-8-17(24)9-11-18)22(28)21-15-27(14-16-5-4-12-25-13-16)23(29)20-7-3-2-6-19(20)21/h2-13,15H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.065 kcal/mol

Physical Properties
Molecular Weight: 403.869 g/mol	logS: -4.96407	SlogP: 4.6613	Reactive groups: 0

Topological Properties
Globularity: 0.121292	Sterimol/B1: 2.04598	Sterimol/B2: 5.69403	Sterimol/B3: 5.88329
Sterimol/B4: 6.66548	Sterimol/L: 17.7392

Surface and Volume Properties
Accessible surface: 638.842	Positive charged surface: 361.162	Negative charged surface: 277.681	Volume: 372.625
Hydrophobic surface: 571.631	Hydrophilic surface: 67.211

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

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Ions/Tautomers related molecules: no related molecules available.