MMsINC Database Search


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MMsINC code: MMs02213677

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)c1c2c3n(CCCc3ccc2)c1C)CC

InChI:

InChI=1/C15H17NO2/c1-3-18-15(17)13-10(2)16-9-5-7-11-6-4-8-12(13)14(11)16/h4,6,8H,3,5,7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4642 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.97676	SlogP: 3.33899	Reactive groups: 0

Topological Properties
Globularity: 0.0727161	Sterimol/B1: 2.20736	Sterimol/B2: 4.87116	Sterimol/B3: 5.07484
Sterimol/B4: 5.3987	Sterimol/L: 13.8474

Surface and Volume Properties
Accessible surface: 479.243	Positive charged surface: 314.971	Negative charged surface: 158.769	Volume: 245.5
Hydrophobic surface: 418.392	Hydrophilic surface: 60.851

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.