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MMsINC code: MMs02852941

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3772 kcal/mol

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

Topological Properties
Globularity: 0.208927	Sterimol/B1: 2.30917	Sterimol/B2: 3.4407	Sterimol/B3: 6.63952
Sterimol/B4: 8.00868	Sterimol/L: 15.3894

Surface and Volume Properties
Accessible surface: 598.707	Positive charged surface: 391.385	Negative charged surface: 207.322	Volume: 349.25
Hydrophobic surface: 507.312	Hydrophilic surface: 91.395

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

MMs02852942
PUBCHEM-ZINC02017123