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MMsINC code: MMs01232018

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

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

InChI:

InChI=1/C19H21N3O/c1-13(2)12-17(22-19(23)14-8-4-3-5-9-14)18-20-15-10-6-7-11-16(15)21-18/h3-11,13,17H,12H2,1-2H3,(H,20,21)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.7312 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.10985	SlogP: 4.1756	Reactive groups: 0

Topological Properties
Globularity: 0.118734	Sterimol/B1: 2.62905	Sterimol/B2: 2.93257	Sterimol/B3: 4.92714
Sterimol/B4: 8.92141	Sterimol/L: 15.9686

Surface and Volume Properties
Accessible surface: 589.142	Positive charged surface: 354.263	Negative charged surface: 234.88	Volume: 312.625
Hydrophobic surface: 492.311	Hydrophilic surface: 96.831

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.