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MMsINC code: MMs03845550

Type: Neutral
Formula: C₁₇H₂₂N₂O

SMILES:

OC(CNCc1ccc(N(C)C)cc1)c1ccccc1

InChI:

InChI=1/C17H22N2O/c1-19(2)16-10-8-14(9-11-16)12-18-13-17(20)15-6-4-3-5-7-15/h3-11,17-18,20H,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4923 kcal/mol

Physical Properties
Molecular Weight: 270.376 g/mol	logS: -2.61815	SlogP: 2.9377	Reactive groups: 0

Topological Properties
Globularity: 0.0302917	Sterimol/B1: 2.46288	Sterimol/B2: 3.07118	Sterimol/B3: 3.74138
Sterimol/B4: 5.0083	Sterimol/L: 18.4752

Surface and Volume Properties
Accessible surface: 559.699	Positive charged surface: 394.258	Negative charged surface: 165.441	Volume: 290.75
Hydrophobic surface: 499.232	Hydrophilic surface: 60.467

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs03845551
PUBCHEM-ZINC06710069