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MMsINC code: MMs01069103

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

o1nc(c2CCCCCc12)C(=O)NCCN(Cc1ccccc1)C

InChI:

InChI=1/C19H25N3O2/c1-22(14-15-8-4-2-5-9-15)13-12-20-19(23)18-16-10-6-3-7-11-17(16)24-21-18/h2,4-5,8-9H,3,6-7,10-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.978 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -3.6001	SlogP: 3.07164	Reactive groups: 0

Topological Properties
Globularity: 0.0409159	Sterimol/B1: 2.34151	Sterimol/B2: 3.40733	Sterimol/B3: 4.58824
Sterimol/B4: 5.67306	Sterimol/L: 19.873

Surface and Volume Properties
Accessible surface: 607.271	Positive charged surface: 432.688	Negative charged surface: 174.583	Volume: 330.875
Hydrophobic surface: 527.5	Hydrophilic surface: 79.771

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

MMs01069104
CHEMDIV-ZINC07000060