MMsINC Database Search


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MMsINC code: MMs00470772

Type: Neutral
Formula: C₁₆H₁₅NO

SMILES:

O=C(NC1CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15NO/c18-16(13-9-5-2-6-10-13)17-15-11-14(15)12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H,17,18)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9836 kcal/mol

Physical Properties
Molecular Weight: 237.302 g/mol	logS: -3.58555	SlogP: 2.9725	Reactive groups: 0

Topological Properties
Globularity: 0.112712	Sterimol/B1: 2.55407	Sterimol/B2: 3.42183	Sterimol/B3: 3.68668
Sterimol/B4: 7.35076	Sterimol/L: 12.7056

Surface and Volume Properties
Accessible surface: 475.29	Positive charged surface: 262.114	Negative charged surface: 213.176	Volume: 247.5
Hydrophobic surface: 418.65	Hydrophilic surface: 56.64

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