MMsINC Database Search


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MMsINC code: MMs01380368

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₂

SMILES:

Clc1ccc(NC(=O)CN(C(=O)Cc2c3c([nH]c2)cccc3)C)cc1

InChI:

InChI=1/C19H18ClN3O2/c1-23(12-18(24)22-15-8-6-14(20)7-9-15)19(25)10-13-11-21-17-5-3-2-4-16(13)17/h2-9,11,21H,10,12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2915 kcal/mol

Physical Properties
Molecular Weight: 355.825 g/mol	logS: -4.50711	SlogP: 3.46087	Reactive groups: 0

Topological Properties
Globularity: 0.0630207	Sterimol/B1: 2.20473	Sterimol/B2: 2.51084	Sterimol/B3: 4.66063
Sterimol/B4: 8.73076	Sterimol/L: 16.4495

Surface and Volume Properties
Accessible surface: 616.727	Positive charged surface: 352.99	Negative charged surface: 260.469	Volume: 333
Hydrophobic surface: 509.669	Hydrophilic surface: 107.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.