MMsINC Database Search


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MMsINC code: MMs00962151

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(CCN1CC(=O)NCc1cccnc1)Cc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1246 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -2.46534	SlogP: 2.47682	Reactive groups: 0

Topological Properties
Globularity: 0.0449887	Sterimol/B1: 2.5433	Sterimol/B2: 3.17947	Sterimol/B3: 3.77313
Sterimol/B4: 6.74869	Sterimol/L: 19.2651

Surface and Volume Properties
Accessible surface: 617.792	Positive charged surface: 446.174	Negative charged surface: 171.617	Volume: 333.25
Hydrophobic surface: 522.542	Hydrophilic surface: 95.25

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.