MMsINC Database Search


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

MMsINC code: MMs03429561

Type: Neutral
Formula: C₂₀H₂₆N₅O₂+

SMILES:

O=C1N(CCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)C)C)C

InChI:

InChI=1/C20H25N5O2/c1-5-10-23-18(26)16-17(22(4)20(23)27)21-19-24(11-14(3)12-25(16)19)15-8-6-13(2)7-9-15/h6-9,14H,5,10-12H2,1-4H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3152 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.57223	SlogP: 3.08682	Reactive groups: 0

Topological Properties
Globularity: 0.0497303	Sterimol/B1: 3.2158	Sterimol/B2: 4.01431	Sterimol/B3: 5.39711
Sterimol/B4: 6.73809	Sterimol/L: 18.201

Surface and Volume Properties
Accessible surface: 644.163	Positive charged surface: 475.477	Negative charged surface: 168.686	Volume: 361.125
Hydrophobic surface: 511.769	Hydrophilic surface: 132.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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: no related molecules available.