MMsINC Database Search


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MMsINC code: MMs02492176

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(C(=O)Nc1ccccc1)C1CCCc2c1cc(cc2)C

InChI:

InChI=1/C18H19NO2/c1-13-10-11-14-6-5-9-17(16(14)12-13)21-18(20)19-15-7-3-2-4-8-15/h2-4,7-8,10-12,17H,5-6,9H2,1H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2118 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.80647	SlogP: 4.71659	Reactive groups: 0

Topological Properties
Globularity: 0.0727952	Sterimol/B1: 2.2804	Sterimol/B2: 3.60275	Sterimol/B3: 3.89338
Sterimol/B4: 8.50227	Sterimol/L: 14.881

Surface and Volume Properties
Accessible surface: 537.571	Positive charged surface: 336.809	Negative charged surface: 200.763	Volume: 284.25
Hydrophobic surface: 493.94	Hydrophilic surface: 43.631

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