MMsINC Database Search


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

MMsINC code: MMs03064989

Type: Neutral
Formula: C₂₀H₂₃N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C(NCC3)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H23N3O/c1-23(2)14-6-4-13(5-7-14)19-20-16(10-11-21-19)17-12-15(24-3)8-9-18(17)22-20/h4-9,12,19,21-22H,10-11H2,1-3H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0719 kcal/mol

Physical Properties
Molecular Weight: 321.424 g/mol	logS: -3.49776	SlogP: 3.57307	Reactive groups: 0

Topological Properties
Globularity: 0.0851621	Sterimol/B1: 2.84645	Sterimol/B2: 3.31409	Sterimol/B3: 4.5743
Sterimol/B4: 7.94447	Sterimol/L: 17.2986

Surface and Volume Properties
Accessible surface: 597.987	Positive charged surface: 465.699	Negative charged surface: 126.239	Volume: 326.5
Hydrophobic surface: 550.7	Hydrophilic surface: 47.287

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03064990
PUBCHEM-ZINC03737917