MMsINC Database Search


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MMsINC code: MMs02682511

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C1N(CCN1CC(=O)NCc1cccnc1)Cc1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1213 kcal/mol

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

Topological Properties
Globularity: 0.0424732	Sterimol/B1: 2.45441	Sterimol/B2: 3.75021	Sterimol/B3: 4.86712
Sterimol/B4: 5.46686	Sterimol/L: 20.3186

Surface and Volume Properties
Accessible surface: 636.013	Positive charged surface: 458.581	Negative charged surface: 177.433	Volume: 336.75
Hydrophobic surface: 532.302	Hydrophilic surface: 103.711

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.