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MMsINC code: MMs01388565

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

O(CC(O)C[NH2+]CC(C)c1ccccc1)c1ccccc1C(C)C

InChI:

InChI=1/C21H29NO2/c1-16(2)20-11-7-8-12-21(20)24-15-19(23)14-22-13-17(3)18-9-5-4-6-10-18/h4-12,16-17,19,22-23H,13-15H2,1-3H3/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2006 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -4.19732	SlogP: 2.9168	Reactive groups: 0

Topological Properties
Globularity: 0.0564918	Sterimol/B1: 2.68565	Sterimol/B2: 2.96991	Sterimol/B3: 5.22139
Sterimol/B4: 7.42567	Sterimol/L: 19.3175

Surface and Volume Properties
Accessible surface: 663.212	Positive charged surface: 457.626	Negative charged surface: 205.586	Volume: 362.75
Hydrophobic surface: 561.919	Hydrophilic surface: 101.293

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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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Parent related molecule:

MMs01388564
ENAMINE-ZINC03349373