MMsINC Database Search


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MMsINC code: MMs01056030

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(=O)c1[nH]c2c(ccc(c2)C)c1CNC1CCCCCC1

InChI:

InChI=1/C18H24N2O2/c1-12-8-9-14-15(17(18(21)22)20-16(14)10-12)11-19-13-6-4-2-3-5-7-13/h8-10,13,19-20H,2-7,11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.375 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -3.99788	SlogP: 4.25332	Reactive groups: 0

Topological Properties
Globularity: 0.0594416	Sterimol/B1: 2.59994	Sterimol/B2: 3.20579	Sterimol/B3: 3.95439
Sterimol/B4: 8.69149	Sterimol/L: 15.9238

Surface and Volume Properties
Accessible surface: 559.241	Positive charged surface: 374.949	Negative charged surface: 180.367	Volume: 306.25
Hydrophobic surface: 427.01	Hydrophilic surface: 132.231

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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.