MMsINC Database Search


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MMsINC code: MMs00889405

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O(C)c1cc2c3c(n(c2cc1)CCC)cccc3

InChI:

InChI=1/C16H17NO/c1-3-10-17-15-7-5-4-6-13(15)14-11-12(18-2)8-9-16(14)17/h4-9,11H,3,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8527 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.99483	SlogP: 4.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0392349	Sterimol/B1: 2.20265	Sterimol/B2: 2.42948	Sterimol/B3: 3.11481
Sterimol/B4: 9.60185	Sterimol/L: 13.2932

Surface and Volume Properties
Accessible surface: 474.365	Positive charged surface: 308.916	Negative charged surface: 154.795	Volume: 252.75
Hydrophobic surface: 440.897	Hydrophilic surface: 33.468

Pharmacophoric Properties
Hydrogen bond donors: 0	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.