MMsINC Database Search


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MMsINC code: MMs00614958

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CCC

InChI:

InChI=1/C17H19NO/c1-2-9-16(19)18-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,17H,2,9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0917 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -4.02326	SlogP: 3.7878	Reactive groups: 0

Topological Properties
Globularity: 0.16418	Sterimol/B1: 3.88475	Sterimol/B2: 3.90655	Sterimol/B3: 4.08689
Sterimol/B4: 7.11216	Sterimol/L: 14.0894

Surface and Volume Properties
Accessible surface: 518.466	Positive charged surface: 316.442	Negative charged surface: 202.024	Volume: 271.625
Hydrophobic surface: 465.748	Hydrophilic surface: 52.718

Pharmacophoric Properties
Hydrogen bond donors: 1	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.