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MMsINC code: MMs02302528

Type: Neutral
Formula: C₁₉H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(NCCNCCO)Cc1ccccc1

InChI:

InChI=1/C19H26N2O2/c1-23-18-9-7-17(8-10-18)19(21-12-11-20-13-14-22)15-16-5-3-2-4-6-16/h2-10,19-22H,11-15H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6852 kcal/mol

Physical Properties
Molecular Weight: 314.429 g/mol	logS: -2.56953	SlogP: 2.24597	Reactive groups: 0

Topological Properties
Globularity: 0.0582417	Sterimol/B1: 2.16489	Sterimol/B2: 3.48596	Sterimol/B3: 3.79096
Sterimol/B4: 10.5988	Sterimol/L: 16.7807

Surface and Volume Properties
Accessible surface: 619.808	Positive charged surface: 467.427	Negative charged surface: 152.381	Volume: 332.875
Hydrophobic surface: 529.984	Hydrophilic surface: 89.824

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02302529
NCID-ZINC01666327