MMsINC Database Search


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MMsINC code: MMs02452924

Type: Neutral
Formula: C₁₅H₂₄N₃O+

SMILES:

O=C(N\N=C/C(CCCC)CC)c1ccc[n+](c1)C

InChI:

InChI=1/C15H23N3O/c1-4-6-8-13(5-2)11-16-17-15(19)14-9-7-10-18(3)12-14/h7,9-13H,4-6,8H2,1-3H3/p+1/b16-11-/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5308 kcal/mol

Physical Properties
Molecular Weight: 262.377 g/mol	logS: -2.85351	SlogP: 2.8023	Reactive groups: 0

Topological Properties
Globularity: 0.107146	Sterimol/B1: 2.21486	Sterimol/B2: 3.98204	Sterimol/B3: 4.50333
Sterimol/B4: 9.58446	Sterimol/L: 14.7576

Surface and Volume Properties
Accessible surface: 559.773	Positive charged surface: 425.902	Negative charged surface: 133.87	Volume: 283.125
Hydrophobic surface: 398.314	Hydrophilic surface: 161.459

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

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Ions/Tautomers related molecules: no related molecules available.