MMsINC Database Search


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

MMsINC code: MMs02643100

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O(Cc1ccccc1)CC(O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H25N3O2/c23-18(16-24-15-17-6-2-1-3-7-17)14-21-10-12-22(13-11-21)19-8-4-5-9-20-19/h1-9,18,23H,10-16H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.401 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -2.12014	SlogP: 2.0477	Reactive groups: 0

Topological Properties
Globularity: 0.039303	Sterimol/B1: 3.15807	Sterimol/B2: 3.45352	Sterimol/B3: 3.98848
Sterimol/B4: 6.00175	Sterimol/L: 20.0393

Surface and Volume Properties
Accessible surface: 637.611	Positive charged surface: 461.856	Negative charged surface: 175.754	Volume: 336.25
Hydrophobic surface: 563.063	Hydrophilic surface: 74.548

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02643101
PUBCHEM-ZINC00234864