MMsINC Database Search


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MMsINC code: MMs02376034

Type: Neutral
Formula: C₁₇H₁₅NO₂

SMILES:

O=C1NC(=O)CC(C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H15NO2/c19-15-11-14(12-7-3-1-4-8-12)16(17(20)18-15)13-9-5-2-6-10-13/h1-10,14,16H,11H2,(H,18,19,20)/t14-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2098 kcal/mol

Physical Properties
Molecular Weight: 265.312 g/mol	logS: -3.58904	SlogP: 2.6005	Reactive groups: 0

Topological Properties
Globularity: 0.29866	Sterimol/B1: 2.23628	Sterimol/B2: 3.70328	Sterimol/B3: 3.81402
Sterimol/B4: 8.20466	Sterimol/L: 11.6107

Surface and Volume Properties
Accessible surface: 474.166	Positive charged surface: 269.707	Negative charged surface: 204.459	Volume: 257.5
Hydrophobic surface: 358.113	Hydrophilic surface: 116.053

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.