MMsINC Database Search


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

MMsINC code: MMs00433499

Type: Ionized
Formula: C₁₂H₂₁N₄O+

SMILES:

OC(CNc1cc(ccc1C)C)CNC(=[NH2+])N

InChI:

InChI=1/C12H20N4O/c1-8-3-4-9(2)11(5-8)15-6-10(17)7-16-12(13)14/h3-5,10,15,17H,6-7H2,1-2H3,(H4,13,14,16)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.9823 kcal/mol

Physical Properties
Molecular Weight: 237.327 g/mol	logS: -1.90934	SlogP: -1.26036	Reactive groups: 0

Topological Properties
Globularity: 0.0300987	Sterimol/B1: 2.16297	Sterimol/B2: 2.53814	Sterimol/B3: 3.12465
Sterimol/B4: 7.68798	Sterimol/L: 15.9443

Surface and Volume Properties
Accessible surface: 510.588	Positive charged surface: 375.95	Negative charged surface: 134.638	Volume: 249.125
Hydrophobic surface: 327.008	Hydrophilic surface: 183.58

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

Parent related molecule:

MMs00433498
ASINEX-ZINC05003987