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MMsINC code: MMs01030489

Type: Neutral
Formula: C₁₉H₂₄N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCC=1CCCCC=1)C

InChI:

InChI=1/C19H24N2O2/c1-21-17-10-6-5-9-15(17)16(18(21)19(22)23)13-20-12-11-14-7-3-2-4-8-14/h5-7,9-10,20H,2-4,8,11-13H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6151 kcal/mol

Physical Properties
Molecular Weight: 312.413 g/mol	logS: -3.39896	SlogP: 4.4822	Reactive groups: 0

Topological Properties
Globularity: 0.0329679	Sterimol/B1: 2.59213	Sterimol/B2: 3.6495	Sterimol/B3: 4.07107
Sterimol/B4: 7.56168	Sterimol/L: 16.8631

Surface and Volume Properties
Accessible surface: 596.689	Positive charged surface: 426.232	Negative charged surface: 165.986	Volume: 322.375
Hydrophobic surface: 481.974	Hydrophilic surface: 114.715

Pharmacophoric Properties
Hydrogen bond donors: 3	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.