MMsINC Database Search


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

MMsINC code: MMs01243789

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)c1c2[nH]ccc2ccc1

InChI:

InChI=1/C26H25N3O/c30-26(23-13-7-12-20-14-15-27-24(20)23)29-18-16-28(17-19-29)25(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-15,25,27H,16-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.225 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -5.29745	SlogP: 4.8108	Reactive groups: 0

Topological Properties
Globularity: 0.132756	Sterimol/B1: 2.136	Sterimol/B2: 3.67732	Sterimol/B3: 4.84277
Sterimol/B4: 9.15219	Sterimol/L: 16.7857

Surface and Volume Properties
Accessible surface: 671.956	Positive charged surface: 408.065	Negative charged surface: 257.643	Volume: 400.125
Hydrophobic surface: 600.159	Hydrophilic surface: 71.797

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01243790
ENAMINE-ZINC01742792