MMsINC Database Search


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

MMsINC code: MMs03576420

Type: Neutral
Formula: C₂₃H₃₀N₅O+

SMILES:

O=C(Nc1cc2[nH]c([n+](c2cc1)C)CCN1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C23H29N5O/c1-17-4-6-18(7-5-17)23(29)24-19-8-9-21-20(16-19)25-22(27(21)3)10-11-28-14-12-26(2)13-15-28/h4-9,16H,10-15H2,1-3H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.464 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -3.92958	SlogP: 2.70219	Reactive groups: 0

Topological Properties
Globularity: 0.0222087	Sterimol/B1: 2.95846	Sterimol/B2: 3.28361	Sterimol/B3: 3.69828
Sterimol/B4: 7.44862	Sterimol/L: 23.0367

Surface and Volume Properties
Accessible surface: 720.306	Positive charged surface: 548.919	Negative charged surface: 171.387	Volume: 402.875
Hydrophobic surface: 617.057	Hydrophilic surface: 103.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs03576421
PUBCHEM-ZINC06167769