MMsINC Database Search


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MMsINC code: MMs00446789

Type: Neutral
Formula: C₁₇H₁₉NO

SMILES:

O=C(NC(CCc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C17H19NO/c1-14(12-13-15-8-4-2-5-9-15)18-17(19)16-10-6-3-7-11-16/h2-11,14H,12-13H2,1H3,(H,18,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2115 kcal/mol

Physical Properties
Molecular Weight: 253.345 g/mol	logS: -3.88936	SlogP: 3.43767	Reactive groups: 0

Topological Properties
Globularity: 0.0679096	Sterimol/B1: 2.24315	Sterimol/B2: 2.47996	Sterimol/B3: 4.37354
Sterimol/B4: 7.50384	Sterimol/L: 15.831

Surface and Volume Properties
Accessible surface: 526.554	Positive charged surface: 304.864	Negative charged surface: 221.69	Volume: 272.375
Hydrophobic surface: 474.345	Hydrophilic surface: 52.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.