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MMsINC code: MMs01584007

Type: Ionized
Formula: C₂₁H₃₀NO₂+

SMILES:

O(CC(O)C[NH2+]C(C)c1ccccc1)c1cc(C)c(cc1)C(C)C

InChI:

InChI=1/C21H29NO2/c1-15(2)21-11-10-20(12-16(21)3)24-14-19(23)13-22-17(4)18-8-6-5-7-9-18/h5-12,15,17,19,22-23H,13-14H2,1-4H3/p+1/t17-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2756 kcal/mol

Physical Properties
Molecular Weight: 328.476 g/mol	logS: -5.04866	SlogP: 3.27822	Reactive groups: 0

Topological Properties
Globularity: 0.0451747	Sterimol/B1: 2.21641	Sterimol/B2: 2.25292	Sterimol/B3: 5.16372
Sterimol/B4: 6.97713	Sterimol/L: 20.062

Surface and Volume Properties
Accessible surface: 668.48	Positive charged surface: 456.185	Negative charged surface: 212.294	Volume: 361.25
Hydrophobic surface: 561.151	Hydrophilic surface: 107.329

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

search links for this molecule:

Parent related molecule:

MMs01584006
ENAMINE-ZINC05073663