MMsINC Database Search


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MMsINC code: MMs02345180

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

OC(C(N1CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H17NO/c18-16(14-9-5-2-6-10-14)15(17-11-12-17)13-7-3-1-4-8-13/h1-10,15-16,18H,11-12H2/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3926 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -2.97053	SlogP: 2.9679	Reactive groups: 1

Topological Properties
Globularity: 0.160954	Sterimol/B1: 3.37804	Sterimol/B2: 3.53709	Sterimol/B3: 4.23073
Sterimol/B4: 4.95326	Sterimol/L: 14.2442

Surface and Volume Properties
Accessible surface: 466.372	Positive charged surface: 274.567	Negative charged surface: 191.805	Volume: 253.125
Hydrophobic surface: 436.779	Hydrophilic surface: 29.593

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.