MMsINC Database Search


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MMsINC code: MMs01621477

Type: Neutral
Formula: C₁₆H₂₁NO

SMILES:

O=C(NCc1ccccc1)CC1C2CC(C1)CC2

InChI:

InChI=1/C16H21NO/c18-16(17-11-12-4-2-1-3-5-12)10-15-9-13-6-7-14(15)8-13/h1-5,13-15H,6-11H2,(H,17,18)/t13-,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6875 kcal/mol

Physical Properties
Molecular Weight: 243.35 g/mol	logS: -4.62738	SlogP: 3.3955	Reactive groups: 0

Topological Properties
Globularity: 0.0813092	Sterimol/B1: 3.1201	Sterimol/B2: 3.28857	Sterimol/B3: 4.15361
Sterimol/B4: 4.21948	Sterimol/L: 15.6804

Surface and Volume Properties
Accessible surface: 506.059	Positive charged surface: 352.478	Negative charged surface: 153.581	Volume: 259
Hydrophobic surface: 460.298	Hydrophilic surface: 45.761

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.