MMsINC Database Search


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MMsINC code: MMs03039701

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(C(=O)C(N)(C)c1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C15H17NO2/c1-3-18-14(17)15(2,16)13-9-8-11-6-4-5-7-12(11)10-13/h4-10H,3,16H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8028 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.99027	SlogP: 2.8883	Reactive groups: 0

Topological Properties
Globularity: 0.109493	Sterimol/B1: 2.80756	Sterimol/B2: 2.87453	Sterimol/B3: 4.55519
Sterimol/B4: 5.56645	Sterimol/L: 15.0017

Surface and Volume Properties
Accessible surface: 487.372	Positive charged surface: 299.26	Negative charged surface: 176.998	Volume: 248.875
Hydrophobic surface: 379.001	Hydrophilic surface: 108.371

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.