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MMsINC code: MMs03085035

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

Oc1c2ncccc2c(cc1)CN1CCN(CC1)CCO

InChI:

InChI=1/C16H21N3O2/c20-11-10-18-6-8-19(9-7-18)12-13-3-4-15(21)16-14(13)2-1-5-17-16/h1-5,20-21H,6-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.96 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -1.32711	SlogP: 1.3167	Reactive groups: 0

Topological Properties
Globularity: 0.136302	Sterimol/B1: 2.54951	Sterimol/B2: 2.76795	Sterimol/B3: 4.8603
Sterimol/B4: 7.32846	Sterimol/L: 14.082

Surface and Volume Properties
Accessible surface: 528.32	Positive charged surface: 415.288	Negative charged surface: 109.131	Volume: 284
Hydrophobic surface: 400.541	Hydrophilic surface: 127.779

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03085036
PUBCHEM-ZINC03950463