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MMsINC code: MMs00968787

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)CC)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-2-13-6-5-7-14(12-13)19-18(22)11-10-17-20-15-8-3-4-9-16(15)21-17/h3-9,12H,2,10-11H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9897 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.53892	SlogP: 3.69654	Reactive groups: 0

Topological Properties
Globularity: 0.0184525	Sterimol/B1: 2.06742	Sterimol/B2: 2.67527	Sterimol/B3: 4.09399
Sterimol/B4: 6.15781	Sterimol/L: 19.3541

Surface and Volume Properties
Accessible surface: 584.486	Positive charged surface: 375.911	Negative charged surface: 208.574	Volume: 298.125
Hydrophobic surface: 476.277	Hydrophilic surface: 108.209

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.