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MMsINC code: MMs01232971

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(C(C)C)c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H19N3O/c1-12(2)16(21-18(22)13-8-4-3-5-9-13)17-19-14-10-6-7-11-15(14)20-17/h3-12,16H,1-2H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7165 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -4.28118	SlogP: 3.7855	Reactive groups: 0

Topological Properties
Globularity: 0.122304	Sterimol/B1: 2.32376	Sterimol/B2: 3.94569	Sterimol/B3: 4.14208
Sterimol/B4: 7.75576	Sterimol/L: 15.8408

Surface and Volume Properties
Accessible surface: 555.314	Positive charged surface: 324.88	Negative charged surface: 230.434	Volume: 296.375
Hydrophobic surface: 451.742	Hydrophilic surface: 103.572

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