MMsINC Database Search


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

MMsINC code: MMs01558552

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

Oc1c2ncccc2ccc1C(N1CCN(CC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H25N3O/c30-26-23(14-13-20-10-7-15-27-24(20)26)25(21-8-3-1-4-9-21)29-18-16-28(17-19-29)22-11-5-2-6-12-22/h1-15,25,30H,16-19H2/t25-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.32 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -5.12141	SlogP: 4.9475	Reactive groups: 0

Topological Properties
Globularity: 0.0880668	Sterimol/B1: 2.42337	Sterimol/B2: 3.26681	Sterimol/B3: 5.00962
Sterimol/B4: 9.95644	Sterimol/L: 17.9519

Surface and Volume Properties
Accessible surface: 666.23	Positive charged surface: 430.706	Negative charged surface: 229.464	Volume: 397.75
Hydrophobic surface: 606.114	Hydrophilic surface: 60.116

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs01558553
ENAMINE-ZINC04863902