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IFLAB-ZINC02710300

MMsINC code: MMs01998116

Type: Ionized
Formula: C₂₃H₃₁N₂O₄+

SMILES:

O(CC(O)C[NH+](CC(O)Cn1c2c(cccc2)cc1)CCO)c1ccc(cc1)C

InChI:

InChI=1/C23H30N2O4/c1-18-6-8-22(9-7-18)29-17-21(28)15-24(12-13-26)14-20(27)16-25-11-10-19-4-2-3-5-23(19)25/h2-11,20-21,26-28H,12-17H2,1H3/p+1/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8658 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 399.511 g/mol	logS: -3.15331	SlogP: 0.89412	Reactive groups: 0

Topological Properties
Globularity: 0.104746	Sterimol/B1: 3.89195	Sterimol/B2: 4.44242	Sterimol/B3: 4.58344
Sterimol/B4: 8.27975	Sterimol/L: 19.188

Surface and Volume Properties
Accessible surface: 726.899	Positive charged surface: 503.599	Negative charged surface: 217.519	Volume: 408.75
Hydrophobic surface: 614.284	Hydrophilic surface: 112.615

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01998115
IFLAB-ZINC02710300