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MMsINC code: MMs02311814

Type: Neutral
Formula: C₁₅H₂₅N₃O

SMILES:

O=C(Nc1ncccc1)CN(CCCC)CCCC

InChI:

InChI=1/C15H25N3O/c1-3-5-11-18(12-6-4-2)13-15(19)17-14-9-7-8-10-16-14/h7-10H,3-6,11-13H2,1-2H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.371 kcal/mol

Physical Properties
Molecular Weight: 263.385 g/mol	logS: -2.62638	SlogP: 2.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0942361	Sterimol/B1: 2.5227	Sterimol/B2: 3.48805	Sterimol/B3: 4.0531
Sterimol/B4: 10.4857	Sterimol/L: 14.7571

Surface and Volume Properties
Accessible surface: 572.862	Positive charged surface: 432.745	Negative charged surface: 140.117	Volume: 289.5
Hydrophobic surface: 473.319	Hydrophilic surface: 99.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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

MMs02311815
NCID-ZINC01676675