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MMsINC code: MMs03829545

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

o1cccc1C(N1CCNCC1)c1ncc(cc1)C

InChI:

InChI=1/C15H19N3O/c1-12-4-5-13(17-11-12)15(14-3-2-10-19-14)18-8-6-16-7-9-18/h2-5,10-11,15-16H,6-9H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6965 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -1.74683	SlogP: 2.07312	Reactive groups: 0

Topological Properties
Globularity: 0.149623	Sterimol/B1: 3.32138	Sterimol/B2: 4.08401	Sterimol/B3: 4.54788
Sterimol/B4: 7.33175	Sterimol/L: 13.2014

Surface and Volume Properties
Accessible surface: 499.806	Positive charged surface: 358.815	Negative charged surface: 140.991	Volume: 261.75
Hydrophobic surface: 461.62	Hydrophilic surface: 38.186

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03829546
PUBCHEM-ZINC06627888