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ASINEX-ZINC04340578

MMsINC code: MMs00326238

Type: Ionized
Formula: C₂₁H₃₃N₄O₃+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)C1(NC(=O)Nc2ccccc2)CCCCC1

InChI:

InChI=1/C21H32N4O3/c26-19(22-12-7-13-25-14-16-28-17-15-25)21(10-5-2-6-11-21)24-20(27)23-18-8-3-1-4-9-18/h1,3-4,8-9H,2,5-7,10-17H2,(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)=51.6316 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -3.43865	SlogP: 0.9324	Reactive groups: 0

Topological Properties
Globularity: 0.120986	Sterimol/B1: 2.4125	Sterimol/B2: 4.27065	Sterimol/B3: 4.33753
Sterimol/B4: 10.5585	Sterimol/L: 17.0863

Surface and Volume Properties
Accessible surface: 695.581	Positive charged surface: 534.815	Negative charged surface: 160.766	Volume: 398.5
Hydrophobic surface: 600.068	Hydrophilic surface: 95.513

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:

MMs00326237
ASINEX-ZINC04340578