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MAYBRIDGE-ZINC04390795

MMsINC code: MMs02174392

Type: Ionized
Formula: C₂₅H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCCn1c(cc(C(=O)Nc2ccccc2)c1C)-c1ccccc1

InChI:

InChI=1/C25H29N3O2/c1-20-23(25(29)26-22-11-6-3-7-12-22)19-24(21-9-4-2-5-10-21)28(20)14-8-13-27-15-17-30-18-16-27/h2-7,9-12,19H,8,13-18H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2486 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.534 g/mol	logS: -4.76742	SlogP: 3.28742	Reactive groups: 0

Topological Properties
Globularity: 0.0828609	Sterimol/B1: 2.55118	Sterimol/B2: 2.68682	Sterimol/B3: 5.98263
Sterimol/B4: 9.66363	Sterimol/L: 20.11

Surface and Volume Properties
Accessible surface: 735.811	Positive charged surface: 505.574	Negative charged surface: 230.238	Volume: 423.75
Hydrophobic surface: 658.746	Hydrophilic surface: 77.065

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02174391
MAYBRIDGE-ZINC04390795