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MMsINC code: MMs03172627

Type: Neutral
Formula: C₂₂H₃₂N₄O

SMILES:

O=C(N(CCC#N)C1CCN(CC1)Cc1ccccc1)NC1CCCCC1

InChI:

InChI=1/C22H32N4O/c23-14-7-15-26(22(27)24-20-10-5-2-6-11-20)21-12-16-25(17-13-21)18-19-8-3-1-4-9-19/h1,3-4,8-9,20-21H,2,5-7,10-13,15-18H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2509 kcal/mol

Physical Properties
Molecular Weight: 368.525 g/mol	logS: -3.44694	SlogP: 4.17538	Reactive groups: 0

Topological Properties
Globularity: 0.115976	Sterimol/B1: 2.58399	Sterimol/B2: 3.10162	Sterimol/B3: 6.25693
Sterimol/B4: 10.0892	Sterimol/L: 16.3295

Surface and Volume Properties
Accessible surface: 680.556	Positive charged surface: 489.876	Negative charged surface: 190.679	Volume: 390
Hydrophobic surface: 580.213	Hydrophilic surface: 100.343

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

MMs03172628
PUBCHEM-ZINC04796518