MMsINC Database Search


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MMsINC code: MMs02213129

Type: Neutral
Formula: C₁₆H₁₇NO

SMILES:

O=C(N(C)c1ccccc1)CCc1ccccc1

InChI:

InChI=1/C16H17NO/c1-17(15-10-6-3-7-11-15)16(18)13-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3571 kcal/mol

Physical Properties
Molecular Weight: 239.318 g/mol	logS: -3.19227	SlogP: 3.28217	Reactive groups: 0

Topological Properties
Globularity: 0.0704636	Sterimol/B1: 2.19204	Sterimol/B2: 2.8131	Sterimol/B3: 4.6604
Sterimol/B4: 5.23026	Sterimol/L: 16.4201

Surface and Volume Properties
Accessible surface: 499.442	Positive charged surface: 308.495	Negative charged surface: 190.947	Volume: 255.625
Hydrophobic surface: 475.385	Hydrophilic surface: 24.057

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.