MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01752094

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NC(CCC)c1[nH]c2c(n1)cccc2)c1ccccc1C

InChI:

InChI=1/C19H21N3O/c1-3-8-17(18-20-15-11-6-7-12-16(15)21-18)22-19(23)14-10-5-4-9-13(14)2/h4-7,9-12,17H,3,8H2,1-2H3,(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)=63.5525 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -5.06855	SlogP: 4.23802	Reactive groups: 0

Topological Properties
Globularity: 0.122898	Sterimol/B1: 2.18723	Sterimol/B2: 2.65639	Sterimol/B3: 5.21367
Sterimol/B4: 9.15769	Sterimol/L: 15.8961

Surface and Volume Properties
Accessible surface: 587.586	Positive charged surface: 365.597	Negative charged surface: 221.99	Volume: 314.25
Hydrophobic surface: 510.38	Hydrophilic surface: 77.206

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.