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MMsINC code: MMs00895532

Type: Ionized
Formula: C₂₁H₃₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CCCNC(=O)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C21H30N4O2/c26-21(22-9-4-10-24-11-13-27-14-12-24)17-7-8-20-19(15-17)23-16-25(20)18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6556 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -3.68261	SlogP: 1.672	Reactive groups: 0

Topological Properties
Globularity: 0.0428758	Sterimol/B1: 3.23443	Sterimol/B2: 3.82372	Sterimol/B3: 4.63157
Sterimol/B4: 4.77201	Sterimol/L: 21.38

Surface and Volume Properties
Accessible surface: 686.258	Positive charged surface: 545.275	Negative charged surface: 140.983	Volume: 379.375
Hydrophobic surface: 575.609	Hydrophilic surface: 110.649

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00895531
CHEMDIV-ZINC02941151