MMsINC Database Search


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MMsINC code: MMs00235440

Type: Neutral
Formula: C₂₀H₂₁ClN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H21ClN4O/c21-16-6-7-17-18(12-16)24-19(23-17)15-8-10-25(11-9-15)20(26)22-13-14-4-2-1-3-5-14/h1-7,12,15H,8-11,13H2,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8548 kcal/mol

Physical Properties
Molecular Weight: 368.868 g/mol	logS: -4.50836	SlogP: 4.5719	Reactive groups: 0

Topological Properties
Globularity: 0.0473549	Sterimol/B1: 2.78115	Sterimol/B2: 2.86137	Sterimol/B3: 4.32449
Sterimol/B4: 6.98797	Sterimol/L: 20.1802

Surface and Volume Properties
Accessible surface: 654.986	Positive charged surface: 380.393	Negative charged surface: 274.593	Volume: 346
Hydrophobic surface: 573.823	Hydrophilic surface: 81.163

Pharmacophoric Properties
Hydrogen bond donors: 3	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.