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MMsINC code: MMs00477333

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

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

InChI:

InChI=1/C19H21N3O/c1-3-15(14-9-5-4-6-10-14)19(23)20-13(2)18-21-16-11-7-8-12-17(16)22-18/h4-13,15H,3H2,1-2H3,(H,20,23)(H,21,22)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4439 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.6561	SlogP: 4.0294	Reactive groups: 0

Topological Properties
Globularity: 0.0714578	Sterimol/B1: 2.32459	Sterimol/B2: 3.87864	Sterimol/B3: 4.10086
Sterimol/B4: 7.62103	Sterimol/L: 17.7077

Surface and Volume Properties
Accessible surface: 592.89	Positive charged surface: 365.025	Negative charged surface: 227.865	Volume: 315.125
Hydrophobic surface: 487.737	Hydrophilic surface: 105.153

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.