MMsINC Database Search


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MMsINC code: MMs01697439

Type: Ionized
Formula: C₁₇H₂₂N₃O₂+

SMILES:

O=[N+]([O-])c1cc(ccc1N(C)C)C[NH2+]Cc1ccc(cc1)C

InChI:

InChI=1/C17H21N3O2/c1-13-4-6-14(7-5-13)11-18-12-15-8-9-16(19(2)3)17(10-15)20(21)22/h4-10,18H,11-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5783 kcal/mol

Physical Properties
Molecular Weight: 300.382 g/mol	logS: -4.06045	SlogP: 2.76562	Reactive groups: 0

Topological Properties
Globularity: 0.0912979	Sterimol/B1: 2.61848	Sterimol/B2: 3.65417	Sterimol/B3: 4.99819
Sterimol/B4: 6.00734	Sterimol/L: 17.806

Surface and Volume Properties
Accessible surface: 589.578	Positive charged surface: 395.441	Negative charged surface: 194.137	Volume: 306.875
Hydrophobic surface: 489.016	Hydrophilic surface: 100.562

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

MMs01697438
ENAMINE-ZINC06787577