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MMsINC code: MMs00880094

Type: Neutral
Formula: C₂₀H₃₀N₂O₂

SMILES:

O(C)c1cc2c(NC(C)=C(CN(CCCC)CCCC)C2=O)cc1

InChI:

InChI=1/C20H30N2O2/c1-5-7-11-22(12-8-6-2)14-18-15(3)21-19-10-9-16(24-4)13-17(19)20(18)23/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8951 kcal/mol

Physical Properties
Molecular Weight: 330.472 g/mol	logS: -4.26008	SlogP: 4.4796	Reactive groups: 1

Topological Properties
Globularity: 0.0659207	Sterimol/B1: 2.47356	Sterimol/B2: 2.49349	Sterimol/B3: 4.98038
Sterimol/B4: 10.0567	Sterimol/L: 18.0522

Surface and Volume Properties
Accessible surface: 636.5	Positive charged surface: 477.276	Negative charged surface: 159.224	Volume: 352.5
Hydrophobic surface: 536.118	Hydrophilic surface: 100.382

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

MMs00880095
CHEMDIV-ZINC02480312