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MMsINC code: MMs00158292

Type: Ionized
Formula: C₂₁H₃₃N₂O₃+

SMILES:

O(C)c1c(cccc1OC)C[NH+]1CCC(CC1)C(=O)N1CC(CCC1)C

InChI:

InChI=1/C21H32N2O3/c1-16-6-5-11-23(14-16)21(24)17-9-12-22(13-10-17)15-18-7-4-8-19(25-2)20(18)26-3/h4,7-8,16-17H,5-6,9-15H2,1-3H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9977 kcal/mol

Physical Properties
Molecular Weight: 361.506 g/mol	logS: -2.66406	SlogP: 2.0236	Reactive groups: 0

Topological Properties
Globularity: 0.102258	Sterimol/B1: 2.5606	Sterimol/B2: 4.29906	Sterimol/B3: 4.95969
Sterimol/B4: 6.86074	Sterimol/L: 17.9195

Surface and Volume Properties
Accessible surface: 654.242	Positive charged surface: 543.464	Negative charged surface: 110.778	Volume: 380.625
Hydrophobic surface: 589.824	Hydrophilic surface: 64.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00158291
ASINEX-ZINC00778793