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MAYBRIDGE-ZINC04325208

MMsINC code: MMs02167263

Type: Ionized
Formula: C₂₁H₂₇N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1ccccc1NC(=O)Nc1ccccc1

InChI:

InChI=1/C21H26N4O3/c26-20(22-11-6-12-25-13-15-28-16-14-25)18-9-4-5-10-19(18)24-21(27)23-17-7-2-1-3-8-17/h1-5,7-10H,6,11-16H2,(H,22,26)(H2,23,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6022 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.76493	SlogP: 1.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0388438	Sterimol/B1: 3.05543	Sterimol/B2: 3.74362	Sterimol/B3: 4.33274
Sterimol/B4: 10.7161	Sterimol/L: 19.5676

Surface and Volume Properties
Accessible surface: 705.765	Positive charged surface: 500.878	Negative charged surface: 204.886	Volume: 383.25
Hydrophobic surface: 583.171	Hydrophilic surface: 122.594

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02167262
MAYBRIDGE-ZINC04325208