MMsINC Database Search


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MMsINC code: MMs00308765

Type: Ionized
Formula: C₁₇H₂₇N₃O+2

SMILES:

O=C1Nc2cc(C)c(cc2C=C1C[NH2+]CCC[NH+](C)C)C

InChI:

InChI=1/C17H25N3O/c1-12-8-14-10-15(11-18-6-5-7-20(3)4)17(21)19-16(14)9-13(12)2/h8-10,18H,5-7,11H2,1-4H3,(H,19,21)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8177 kcal/mol

Physical Properties
Molecular Weight: 289.423 g/mol	logS: -2.99044	SlogP: -0.26306	Reactive groups: 0

Topological Properties
Globularity: 0.0210613	Sterimol/B1: 2.43184	Sterimol/B2: 2.55383	Sterimol/B3: 3.98989
Sterimol/B4: 5.51531	Sterimol/L: 19.2193

Surface and Volume Properties
Accessible surface: 591.167	Positive charged surface: 466.92	Negative charged surface: 124.247	Volume: 314.625
Hydrophobic surface: 448.484	Hydrophilic surface: 142.683

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

Parent related molecule:

MMs00308764
ASINEX-ZINC04132833