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MMsINC code: MMs02852943

Type: Neutral
Formula: C₂₁H₂₆N₂O₂

SMILES:

Oc1cc2N(CC(N(CCc3ccccc3)C)C)C(=O)CCc2cc1

InChI:

InChI=1/C21H26N2O2/c1-16(22(2)13-12-17-6-4-3-5-7-17)15-23-20-14-19(24)10-8-18(20)9-11-21(23)25/h3-8,10,14,16,24H,9,11-13,15H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3952 kcal/mol

Physical Properties
Molecular Weight: 338.451 g/mol	logS: -3.23929	SlogP: 3.23434	Reactive groups: 0

Topological Properties
Globularity: 0.102163	Sterimol/B1: 2.86922	Sterimol/B2: 3.18587	Sterimol/B3: 4.52301
Sterimol/B4: 7.50946	Sterimol/L: 16.0463

Surface and Volume Properties
Accessible surface: 602.637	Positive charged surface: 398.617	Negative charged surface: 204.02	Volume: 347.25
Hydrophobic surface: 506.474	Hydrophilic surface: 96.163

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

MMs02852944
PUBCHEM-ZINC02017124