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MMsINC code: MMs01676271

Type: Neutral
Formula: C₂₁H₃₂N₂O₂

SMILES:

O(C)c1ccccc1CC(=O)NCC1(N2CCCCC2)CCCCC1

InChI:

InChI=1/C21H32N2O2/c1-25-19-11-5-4-10-18(19)16-20(24)22-17-21(12-6-2-7-13-21)23-14-8-3-9-15-23/h4-5,10-11H,2-3,6-9,12-17H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4111 kcal/mol

Physical Properties
Molecular Weight: 344.499 g/mol	logS: -3.76604	SlogP: 3.54267	Reactive groups: 0

Topological Properties
Globularity: 0.0983635	Sterimol/B1: 2.57392	Sterimol/B2: 3.92916	Sterimol/B3: 5.05162
Sterimol/B4: 7.45029	Sterimol/L: 15.6049

Surface and Volume Properties
Accessible surface: 633.413	Positive charged surface: 487.563	Negative charged surface: 145.85	Volume: 359.125
Hydrophobic surface: 604.713	Hydrophilic surface: 28.7

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

MMs01676272
ENAMINE-ZINC06578806