MMsINC Database Search


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MMsINC code: MMs00464184

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O

InChI:

InChI=1/C21H18ClN3O2/c22-14-7-5-13(6-8-14)10-24-12-20(26)25-11-18-16(9-19(25)21(24)27)15-3-1-2-4-17(15)23-18/h1-8,19,23H,9-12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.469 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -4.76932	SlogP: 3.64977	Reactive groups: 0

Topological Properties
Globularity: 0.0926827	Sterimol/B1: 3.40031	Sterimol/B2: 4.00452	Sterimol/B3: 4.1717
Sterimol/B4: 7.73388	Sterimol/L: 15.5128

Surface and Volume Properties
Accessible surface: 605.97	Positive charged surface: 335.522	Negative charged surface: 264.604	Volume: 344.375
Hydrophobic surface: 493.599	Hydrophilic surface: 112.371

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.