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NCID-ZINC05460270

MMsINC code: MMs02463713

Type: Ionized
Formula: C₂₃H₂₉N₂O₄+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C23H28N2O4/c1-4-25(5-2)12-8-9-14(3)24-17-13-18(26)19-20(23(17)29)22(28)16-11-7-6-10-15(16)21(19)27/h6-7,10-11,13-14,24,26,29H,4-5,8-9,12H2,1-3H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6881 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.495 g/mol	logS: -4.21623	SlogP: 2.3785	Reactive groups: 0

Topological Properties
Globularity: 0.0688439	Sterimol/B1: 2.42196	Sterimol/B2: 3.34153	Sterimol/B3: 4.52326
Sterimol/B4: 9.21488	Sterimol/L: 20.0721

Surface and Volume Properties
Accessible surface: 701.159	Positive charged surface: 479.336	Negative charged surface: 221.824	Volume: 394.625
Hydrophobic surface: 497.763	Hydrophilic surface: 203.396

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

MMs02463712
NCID-ZINC05460270