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MMsINC code: MMs03064914

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(C)c1cc(CC)c(cc1)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C20H22N2O/c1-3-13-12-14(23-2)8-9-15(13)19-20-17(10-11-21-19)16-6-4-5-7-18(16)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0926 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -4.5351	SlogP: 3.04324	Reactive groups: 0

Topological Properties
Globularity: 0.183083	Sterimol/B1: 2.23226	Sterimol/B2: 2.8419	Sterimol/B3: 5.40119
Sterimol/B4: 8.31264	Sterimol/L: 15.277

Surface and Volume Properties
Accessible surface: 571.217	Positive charged surface: 408.305	Negative charged surface: 157.189	Volume: 321.75
Hydrophobic surface: 495.547	Hydrophilic surface: 75.67

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs03064913
PUBCHEM-ZINC03737834