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MMsINC code: MMs02583931

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O(CC(C)C)c1cc2c(NC(C)=C(CN3CCCCCC3)C2=O)cc1

InChI:

InChI=1/C21H30N2O2/c1-15(2)14-25-17-8-9-20-18(12-17)21(24)19(16(3)22-20)13-23-10-6-4-5-7-11-23/h8-9,12,15H,4-7,10-11,13-14H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8883 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -3.85835	SlogP: 4.4796	Reactive groups: 1

Topological Properties
Globularity: 0.0694265	Sterimol/B1: 2.5043	Sterimol/B2: 3.74942	Sterimol/B3: 4.3778
Sterimol/B4: 7.87336	Sterimol/L: 17.5842

Surface and Volume Properties
Accessible surface: 625.413	Positive charged surface: 451.874	Negative charged surface: 173.539	Volume: 356.25
Hydrophobic surface: 531.883	Hydrophilic surface: 93.53

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

MMs02583932
OTAVA-ZINC04423754