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MMsINC code: MMs01170980

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)CNC(Cc1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C21H26N2O2/c1-25-19-11-9-18(10-12-19)16-22-20(15-17-7-3-2-4-8-17)21(24)23-13-5-6-14-23/h2-4,7-12,20,22H,5-6,13-16H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0264 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.62409	SlogP: 3.28487	Reactive groups: 0

Topological Properties
Globularity: 0.0635475	Sterimol/B1: 3.44096	Sterimol/B2: 3.44861	Sterimol/B3: 3.4728
Sterimol/B4: 9.24756	Sterimol/L: 16.9858

Surface and Volume Properties
Accessible surface: 629.558	Positive charged surface: 436.089	Negative charged surface: 193.469	Volume: 355.25
Hydrophobic surface: 587.978	Hydrophilic surface: 41.58

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01170981
COMGENEX-ZINC04930293