MMsINC Database Search


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MMsINC code: MMs02196875

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

O=C1N(CCC1c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C17H17NO/c19-17-16(15-9-5-2-6-10-15)11-12-18(17)13-14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6208 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.47956	SlogP: 3.4691	Reactive groups: 0

Topological Properties
Globularity: 0.136533	Sterimol/B1: 2.48684	Sterimol/B2: 3.04865	Sterimol/B3: 4.27738
Sterimol/B4: 6.94455	Sterimol/L: 13.3101

Surface and Volume Properties
Accessible surface: 487.228	Positive charged surface: 299.381	Negative charged surface: 187.847	Volume: 262.5
Hydrophobic surface: 449.492	Hydrophilic surface: 37.736

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

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.