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MMsINC code: MMs03140005

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

Oc1ccccc1CN1CCC(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H26N2O2/c1-16(17-7-3-2-4-8-17)22-21(25)18-11-13-23(14-12-18)15-19-9-5-6-10-20(19)24/h2-10,16,18,24H,11-15H2,1H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7741 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.47092	SlogP: 3.8435	Reactive groups: 0

Topological Properties
Globularity: 0.0795841	Sterimol/B1: 3.06776	Sterimol/B2: 3.42591	Sterimol/B3: 4.1531
Sterimol/B4: 7.28094	Sterimol/L: 15.8059

Surface and Volume Properties
Accessible surface: 635.887	Positive charged surface: 418.449	Negative charged surface: 217.438	Volume: 348.25
Hydrophobic surface: 541.174	Hydrophilic surface: 94.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03140006
PUBCHEM-ZINC04599675