MMsINC Database Search


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MMsINC code: MMs02402005

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

O=C(NC1C2CC(CC2)C1c1ccccc1)C

InChI:

InChI=1/C15H19NO/c1-10(17)16-15-13-8-7-12(9-13)14(15)11-5-3-2-4-6-11/h2-6,12-15H,7-9H2,1H3,(H,16,17)/t12-,13+,14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5712 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -2.8435	SlogP: 2.7048	Reactive groups: 0

Topological Properties
Globularity: 0.243149	Sterimol/B1: 2.29823	Sterimol/B2: 3.87471	Sterimol/B3: 3.91612
Sterimol/B4: 6.74177	Sterimol/L: 12.4814

Surface and Volume Properties
Accessible surface: 454.361	Positive charged surface: 292.132	Negative charged surface: 162.228	Volume: 239.375
Hydrophobic surface: 410.008	Hydrophilic surface: 44.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.