MMsINC Database Search


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MMsINC code: MMs00852698

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(CCN1CC(=O)NCc1ncccc1)Cc1ccccc1C

InChI:

InChI=1/C19H22N4O2/c1-15-6-2-3-7-16(15)13-22-10-11-23(19(22)25)14-18(24)21-12-17-8-4-5-9-20-17/h2-9H,10-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9366 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.61826	SlogP: 2.47682	Reactive groups: 0

Topological Properties
Globularity: 0.0416535	Sterimol/B1: 2.54434	Sterimol/B2: 3.12601	Sterimol/B3: 3.84529
Sterimol/B4: 6.76515	Sterimol/L: 19.2913

Surface and Volume Properties
Accessible surface: 621.724	Positive charged surface: 437.058	Negative charged surface: 184.666	Volume: 334.75
Hydrophobic surface: 528.54	Hydrophilic surface: 93.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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.