MMsINC Database Search


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

MMsINC code: MMs00941771

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(nc1)NCc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H25N3O/c1-15(2)17-7-5-16(6-8-17)13-22-21-23-14-20(24(21)3)18-9-11-19(25-4)12-10-18/h5-12,14-15H,13H2,1-4H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1033 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -5.99913	SlogP: 5.4568	Reactive groups: 0

Topological Properties
Globularity: 0.0236789	Sterimol/B1: 3.19792	Sterimol/B2: 4.04837	Sterimol/B3: 4.23558
Sterimol/B4: 4.516	Sterimol/L: 22.0243

Surface and Volume Properties
Accessible surface: 647.042	Positive charged surface: 468.143	Negative charged surface: 178.899	Volume: 352.5
Hydrophobic surface: 553.881	Hydrophilic surface: 93.161

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.