MMsINC Database Search


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MMsINC code: MMs00107740

Type: Neutral
Formula: C₁₇H₂₁NO

SMILES:

O=C(NCCC=1CCCCC=1)\C=C\c1ccccc1

InChI:

InChI=1/C17H21NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1,3-4,7-9,11-12H,2,5-6,10,13-14H2,(H,18,19)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2399 kcal/mol

Physical Properties
Molecular Weight: 255.361 g/mol	logS: -4.00418	SlogP: 3.7065	Reactive groups: 0

Topological Properties
Globularity: 0.0326792	Sterimol/B1: 3.32932	Sterimol/B2: 3.4252	Sterimol/B3: 3.54235
Sterimol/B4: 4.35529	Sterimol/L: 18.8689

Surface and Volume Properties
Accessible surface: 553.255	Positive charged surface: 351.894	Negative charged surface: 201.362	Volume: 277
Hydrophobic surface: 487.841	Hydrophilic surface: 65.414

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.