MMsINC Database Search


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MMsINC code: MMs02371072

Type: Neutral
Formula: C₁₇H₁₇NO

SMILES:

OC(CC(C#N)(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C17H17NO/c1-14(19)12-17(13-18,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,19H,12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.34 kcal/mol

Physical Properties
Molecular Weight: 251.329 g/mol	logS: -3.64074	SlogP: 3.26718	Reactive groups: 0

Topological Properties
Globularity: 0.276492	Sterimol/B1: 2.44086	Sterimol/B2: 3.55884	Sterimol/B3: 5.82624
Sterimol/B4: 8.26537	Sterimol/L: 12.1334

Surface and Volume Properties
Accessible surface: 476.495	Positive charged surface: 272.035	Negative charged surface: 204.46	Volume: 261.875
Hydrophobic surface: 378.522	Hydrophilic surface: 97.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.