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MMsINC code: MMs01596127

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2)CC

InChI:

InChI=1/C18H19N3O/c1-2-17(22)19-16(12-13-8-4-3-5-9-13)18-20-14-10-6-7-11-15(14)21-18/h3-11,16H,2,12H2,1H3,(H,19,22)(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3312 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -3.82103	SlogP: 3.46837	Reactive groups: 0

Topological Properties
Globularity: 0.0753732	Sterimol/B1: 2.43742	Sterimol/B2: 3.35955	Sterimol/B3: 3.41021
Sterimol/B4: 9.12711	Sterimol/L: 15.9345

Surface and Volume Properties
Accessible surface: 555.98	Positive charged surface: 347.21	Negative charged surface: 208.77	Volume: 297.75
Hydrophobic surface: 473.102	Hydrophilic surface: 82.878

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.