MMsINC Database Search


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

MMsINC code: MMs02402856

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C1NC(=NC(=C1CCCCc1ccccc1)c1ccccc1)N

InChI:

InChI=1/C20H21N3O/c21-20-22-18(16-12-5-2-6-13-16)17(19(24)23-20)14-8-7-11-15-9-3-1-4-10-15/h1-6,9-10,12-13H,7-8,11,14H2,(H3,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.616 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.74528	SlogP: 3.25517	Reactive groups: 0

Topological Properties
Globularity: 0.067455	Sterimol/B1: 3.54234	Sterimol/B2: 3.57449	Sterimol/B3: 5.00894
Sterimol/B4: 6.53654	Sterimol/L: 17.0467

Surface and Volume Properties
Accessible surface: 597.191	Positive charged surface: 377.9	Negative charged surface: 219.29	Volume: 324.5
Hydrophobic surface: 445.571	Hydrophilic surface: 151.62

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.