MMsINC Database Search


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MMsINC code: MMs00175570

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5249 kcal/mol

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

Topological Properties
Globularity: 0.0416456	Sterimol/B1: 2.66237	Sterimol/B2: 3.35108	Sterimol/B3: 3.59531
Sterimol/B4: 6.61478	Sterimol/L: 15.271

Surface and Volume Properties
Accessible surface: 510.647	Positive charged surface: 331.169	Negative charged surface: 179.477	Volume: 273.125
Hydrophobic surface: 445.831	Hydrophilic surface: 64.816

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.