MMsINC Database Search


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MMsINC code: MMs02384239

Type: Neutral
Formula: C₁₅H₂₅N₃O₂

SMILES:

O=[N+]([O-])c1ccccc1NC(CCCN(CC)CC)C

InChI:

InChI=1/C15H25N3O2/c1-4-17(5-2)12-8-9-13(3)16-14-10-6-7-11-15(14)18(19)20/h6-7,10-11,13,16H,4-5,8-9,12H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1569 kcal/mol

Physical Properties
Molecular Weight: 279.384 g/mol	logS: -3.25463	SlogP: 3.5172	Reactive groups: 0

Topological Properties
Globularity: 0.188864	Sterimol/B1: 2.56502	Sterimol/B2: 2.75302	Sterimol/B3: 6.75584
Sterimol/B4: 6.94902	Sterimol/L: 14.1413

Surface and Volume Properties
Accessible surface: 561.407	Positive charged surface: 358.469	Negative charged surface: 202.938	Volume: 294.125
Hydrophobic surface: 419.641	Hydrophilic surface: 141.766

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

MMs02384240
NCID-ZINC04366357