MMsINC Database Search


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MMsINC code: MMs00796949

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1CC(Cc2nc(ncc12)NC(=O)CC)c1ccc(N(C)C)cc1

InChI:

InChI=1/C19H22N4O2/c1-4-18(25)22-19-20-11-15-16(21-19)9-13(10-17(15)24)12-5-7-14(8-6-12)23(2)3/h5-8,11,13H,4,9-10H2,1-3H3,(H,20,21,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1783 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.45566	SlogP: 2.80377	Reactive groups: 0

Topological Properties
Globularity: 0.0426369	Sterimol/B1: 2.85467	Sterimol/B2: 3.67013	Sterimol/B3: 3.84467
Sterimol/B4: 6.64007	Sterimol/L: 20.0456

Surface and Volume Properties
Accessible surface: 615.003	Positive charged surface: 458.949	Negative charged surface: 156.054	Volume: 330.5
Hydrophobic surface: 476.325	Hydrophilic surface: 138.678

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.