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MMsINC code: MMs02843214

Type: Neutral
Formula: C₂₁H₂₈N₂O₂

SMILES:

O(c1cc(C)c(NC(=O)CNCCCCCC)cc1)c1ccccc1

InChI:

InChI=1/C21H28N2O2/c1-3-4-5-9-14-22-16-21(24)23-20-13-12-19(15-17(20)2)25-18-10-7-6-8-11-18/h6-8,10-13,15,22H,3-5,9,14,16H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3114 kcal/mol

Physical Properties
Molecular Weight: 340.467 g/mol	logS: -5.37173	SlogP: 4.89572	Reactive groups: 0

Topological Properties
Globularity: 0.0240505	Sterimol/B1: 3.52976	Sterimol/B2: 3.63742	Sterimol/B3: 3.7135
Sterimol/B4: 7.39013	Sterimol/L: 22.7302

Surface and Volume Properties
Accessible surface: 694.205	Positive charged surface: 478.766	Negative charged surface: 215.439	Volume: 362.75
Hydrophobic surface: 617.641	Hydrophilic surface: 76.564

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02843215
PUBCHEM-ZINC02000918