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MMsINC code: MMs01072012

Type: Neutral
Formula: C₁₉H₂₇N₃O

SMILES:

O=C(NCCN1CCCCCC1)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C19H27N3O/c1-14-15(2)21-18-8-7-16(13-17(14)18)19(23)20-9-12-22-10-5-3-4-6-11-22/h7-8,13,21H,3-6,9-12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6646 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -3.14858	SlogP: 3.39054	Reactive groups: 0

Topological Properties
Globularity: 0.0196505	Sterimol/B1: 1.98326	Sterimol/B2: 3.08456	Sterimol/B3: 3.54081
Sterimol/B4: 6.76634	Sterimol/L: 19.6703

Surface and Volume Properties
Accessible surface: 607.271	Positive charged surface: 428.769	Negative charged surface: 172.696	Volume: 326.375
Hydrophobic surface: 534.341	Hydrophilic surface: 72.93

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

MMs01072013
CHEMDIV-ZINC07007394