MMsINC Database Search


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MMsINC code: MMs02154487

Type: Neutral
Formula: C₁₉H₁₉ClN₄O

SMILES:

Clc1ccc(NC(=O)N2CCN(CC2)c2c3c([nH]cc3)ccc2)cc1

InChI:

InChI=1/C19H19ClN4O/c20-14-4-6-15(7-5-14)22-19(25)24-12-10-23(11-13-24)18-3-1-2-17-16(18)8-9-21-17/h1-9,21H,10-13H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.108 kcal/mol

Physical Properties
Molecular Weight: 354.841 g/mol	logS: -4.21698	SlogP: 4.1754	Reactive groups: 0

Topological Properties
Globularity: 0.0634232	Sterimol/B1: 2.45077	Sterimol/B2: 2.52705	Sterimol/B3: 4.89922
Sterimol/B4: 6.47531	Sterimol/L: 19.3629

Surface and Volume Properties
Accessible surface: 602.197	Positive charged surface: 348.134	Negative charged surface: 250.78	Volume: 329.75
Hydrophobic surface: 505.957	Hydrophilic surface: 96.24

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