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OTAVA-ZINC05032029

MMsINC code: MMs02588143

Type: Ionized
Formula: C₂₄H₃₀N₃O₃+

SMILES:

O1CC[NH+](CC1)CCNC(=O)/C(/NC(=O)c1ccc(cc1)C)=C/c1ccc(cc1)C

InChI:

InChI=1/C24H29N3O3/c1-18-3-7-20(8-4-18)17-22(26-23(28)21-9-5-19(2)6-10-21)24(29)25-11-12-27-13-15-30-16-14-27/h3-10,17H,11-16H2,1-2H3,(H,25,29)(H,26,28)/p+1/b22-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.351 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 408.522 g/mol	logS: -5.15567	SlogP: 1.10564	Reactive groups: 0

Topological Properties
Globularity: 0.0439439	Sterimol/B1: 2.57238	Sterimol/B2: 3.49968	Sterimol/B3: 3.94283
Sterimol/B4: 10.6582	Sterimol/L: 18.5381

Surface and Volume Properties
Accessible surface: 749.577	Positive charged surface: 537.512	Negative charged surface: 212.065	Volume: 416
Hydrophobic surface: 654.799	Hydrophilic surface: 94.778

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02588142
OTAVA-ZINC05032029