MMsINC Database Search


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MMsINC code: MMs00175569

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O=C1N(C(=O)CC1Cc1ccc(cc1)C)c1ccncc1

InChI:

InChI=1/C17H16N2O2/c1-12-2-4-13(5-3-12)10-14-11-16(20)19(17(14)21)15-6-8-18-9-7-15/h2-9,14H,10-11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5306 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -2.70068	SlogP: 2.51219	Reactive groups: 0

Topological Properties
Globularity: 0.0385606	Sterimol/B1: 2.51811	Sterimol/B2: 3.48483	Sterimol/B3: 3.63707
Sterimol/B4: 6.62204	Sterimol/L: 15.3299

Surface and Volume Properties
Accessible surface: 503.302	Positive charged surface: 328.842	Negative charged surface: 174.46	Volume: 272
Hydrophobic surface: 436.998	Hydrophilic surface: 66.304

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.