MMsINC Database Search


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MMsINC code: MMs02661409

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(CC)c1ccc(cc1)-c1ncc(cc1)CCC

InChI:

InChI=1/C16H19NO/c1-3-5-13-6-11-16(17-12-13)14-7-9-15(10-8-14)18-4-2/h6-12H,3-5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2557 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -4.09042	SlogP: 4.09977	Reactive groups: 0

Topological Properties
Globularity: 0.0192003	Sterimol/B1: 2.48074	Sterimol/B2: 3.3265	Sterimol/B3: 3.42701
Sterimol/B4: 4.34857	Sterimol/L: 18.1996

Surface and Volume Properties
Accessible surface: 521.693	Positive charged surface: 346.95	Negative charged surface: 169.15	Volume: 262.875
Hydrophobic surface: 454.15	Hydrophilic surface: 67.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.