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MMsINC code: MMs02246866

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1cc(ccc1)C)c1ccccc1C

InChI:

InChI=1/C21H28N2O2/c1-17-6-5-8-19(14-17)23-12-10-22(11-13-23)15-20(24)16-25-21-9-4-3-7-18(21)2/h3-9,14,20,24H,10-13,15-16H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.271 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -3.6112	SlogP: 1.44824	Reactive groups: 0

Topological Properties
Globularity: 0.0218724	Sterimol/B1: 2.62815	Sterimol/B2: 2.93377	Sterimol/B3: 3.96548
Sterimol/B4: 6.13788	Sterimol/L: 20.859

Surface and Volume Properties
Accessible surface: 653.83	Positive charged surface: 466.524	Negative charged surface: 187.307	Volume: 366
Hydrophobic surface: 598.358	Hydrophilic surface: 55.472

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02246865
NCID-ZINC01592300