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MMsINC code: MMs01955473

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(C(N1CC(CCC1)C)C)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C19H26N2O/c1-12-7-8-16-17(10-12)20-14(3)18(16)19(22)15(4)21-9-5-6-13(2)11-21/h7-8,10,13,15,20H,5-6,9,11H2,1-4H3/t13-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8511 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -3.94802	SlogP: 4.08784	Reactive groups: 0

Topological Properties
Globularity: 0.0536048	Sterimol/B1: 2.95	Sterimol/B2: 3.24852	Sterimol/B3: 3.74947
Sterimol/B4: 6.36643	Sterimol/L: 16.8246

Surface and Volume Properties
Accessible surface: 561.991	Positive charged surface: 371.926	Negative charged surface: 185.52	Volume: 318.25
Hydrophobic surface: 471.845	Hydrophilic surface: 90.146

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01955474
IBS-ZINC05555585