MMsINC Database Search


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MMsINC code: MMs03795067

Type: Neutral
Formula: C₁₇H₁₈N₃O₂+

SMILES:

O(N(C)C)C(=O)c1ccc(cc1)-c1n(c2[n+](c1)cccc2)C

InChI:

InChI=1/C17H18N3O2/c1-18(2)22-17(21)14-9-7-13(8-10-14)15-12-20-11-5-4-6-16(20)19(15)3/h4-12H,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.413 kcal/mol

Physical Properties
Molecular Weight: 296.35 g/mol	logS: -4.02669	SlogP: 2.4234	Reactive groups: 0

Topological Properties
Globularity: 0.0250275	Sterimol/B1: 1.969	Sterimol/B2: 3.30379	Sterimol/B3: 3.66399
Sterimol/B4: 6.81837	Sterimol/L: 18.0389

Surface and Volume Properties
Accessible surface: 555.037	Positive charged surface: 420.409	Negative charged surface: 134.628	Volume: 292.125
Hydrophobic surface: 452.973	Hydrophilic surface: 102.064

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.