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MMsINC code: MMs01378132

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1ccc(N(C(C)C)CC)cc1)CCc1ccccc1

InChI:

InChI=1/C20H26N2O/c1-4-22(16(2)3)19-13-11-18(12-14-19)21-20(23)15-10-17-8-6-5-7-9-17/h5-9,11-14,16H,4,10,15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4321 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -4.2073	SlogP: 4.49257	Reactive groups: 0

Topological Properties
Globularity: 0.0355884	Sterimol/B1: 2.39422	Sterimol/B2: 3.37622	Sterimol/B3: 3.53965
Sterimol/B4: 6.19996	Sterimol/L: 19.4473

Surface and Volume Properties
Accessible surface: 619.19	Positive charged surface: 396.814	Negative charged surface: 222.376	Volume: 335.75
Hydrophobic surface: 509.464	Hydrophilic surface: 109.726

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.