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MMsINC code: MMs00914965

Type: Ionized
Formula: C₂₀H₃₁N₂O₄+

SMILES:

O(CC(O)C[NH+](CC)CC)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C20H30N2O4/c1-6-22(7-2)12-15(23)13-26-16-9-10-18-17(11-16)19(14(4)21(18)5)20(24)25-8-3/h9-11,15,23H,6-8,12-13H2,1-5H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1499 kcal/mol

Physical Properties
Molecular Weight: 363.478 g/mol	logS: -2.96688	SlogP: 1.68702	Reactive groups: 0

Topological Properties
Globularity: 0.0395128	Sterimol/B1: 2.06074	Sterimol/B2: 4.5476	Sterimol/B3: 5.29081
Sterimol/B4: 8.01807	Sterimol/L: 17.6983

Surface and Volume Properties
Accessible surface: 699.151	Positive charged surface: 521.316	Negative charged surface: 171.062	Volume: 375.25
Hydrophobic surface: 558.698	Hydrophilic surface: 140.453

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00914964
CHEMDIV-ZINC03655829