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MMsINC code: MMs01181886

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(CC(=O)N(Cc1ncccc1)C1CCC(CC1)c1ccccc1)C

InChI:

InChI=1/C21H26N2O2/c1-25-16-21(24)23(15-19-9-5-6-14-22-19)20-12-10-18(11-13-20)17-7-3-2-4-8-17/h2-9,14,18,20H,10-13,15-16H2,1H3/t18-,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=229.398 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.43574	SlogP: 4.0494	Reactive groups: 0

Topological Properties
Globularity: 0.158124	Sterimol/B1: 2.36011	Sterimol/B2: 4.13492	Sterimol/B3: 4.20504
Sterimol/B4: 10.717	Sterimol/L: 15.512

Surface and Volume Properties
Accessible surface: 594.787	Positive charged surface: 409.467	Negative charged surface: 185.321	Volume: 342.125
Hydrophobic surface: 542.675	Hydrophilic surface: 52.112

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.