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PUBCHEM-ZINC05138589

MMsINC code: MMs03210592

Type: Ionized
Formula: C₂₃H₂₅N₂O₃-

SMILES:

O(C)c1cc2C=3C(Nc2cc1)C(=C1C(=CN(C=C1)CCCCC(=O)[O-])C=3C)C

InChI:

InChI=1/C23H26N2O3/c1-14-19-13-25(10-5-4-6-21(26)27)11-9-17(19)15(2)23-22(14)18-12-16(28-3)7-8-20(18)24-23/h7-9,11-13,23-24H,4-6,10H2,1-3H3,(H,26,27)/p-1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1082 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -4.02434	SlogP: 3.2263	Reactive groups: 0

Topological Properties
Globularity: 0.0293377	Sterimol/B1: 2.153	Sterimol/B2: 3.01108	Sterimol/B3: 3.63933
Sterimol/B4: 9.93767	Sterimol/L: 19.3825

Surface and Volume Properties
Accessible surface: 662.666	Positive charged surface: 435.731	Negative charged surface: 218.228	Volume: 377.875
Hydrophobic surface: 530.984	Hydrophilic surface: 131.682

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

MMs03210591
PUBCHEM-ZINC05138589