MMsINC Database Search


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

MMsINC code: MMs02838896

Type: Ionized
Formula: C₁₈H₁₈N₄O+2

SMILES:

o1c2c(cc(cc2)C(=[NH2+])N)cc1\C=C\c1ccc(cc1)C(=[NH2+])N

InChI:

InChI=1/C18H16N4O/c19-17(20)12-4-1-11(2-5-12)3-7-15-10-14-9-13(18(21)22)6-8-16(14)23-15/h1-10H,(H3,19,20)(H3,21,22)/p+2/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9947 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -6.08739	SlogP: -0.468	Reactive groups: 0

Topological Properties
Globularity: 0.0154026	Sterimol/B1: 2.32332	Sterimol/B2: 3.16428	Sterimol/B3: 3.62086
Sterimol/B4: 5.00897	Sterimol/L: 20.1813

Surface and Volume Properties
Accessible surface: 591.248	Positive charged surface: 398.131	Negative charged surface: 187.369	Volume: 303.75
Hydrophobic surface: 336.808	Hydrophilic surface: 254.44

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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:

Parent related molecule:

MMs02838895
PUBCHEM-ZINC01995713