MMsINC Database Search


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MMsINC code: MMs01451070

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(NC1CC1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(17-15-10-11-15)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,15H,10-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6263 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -4.50977	SlogP: 3.2458	Reactive groups: 0

Topological Properties
Globularity: 0.0134241	Sterimol/B1: 2.72912	Sterimol/B2: 2.91476	Sterimol/B3: 3.5529
Sterimol/B4: 4.87464	Sterimol/L: 16.501

Surface and Volume Properties
Accessible surface: 491.689	Positive charged surface: 255.673	Negative charged surface: 224.944	Volume: 246.5
Hydrophobic surface: 405.604	Hydrophilic surface: 86.085

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.