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MMsINC code: MMs01154334

Type: Ionized
Formula: C₂₀H₂₉N₄O₂+

SMILES:

o1nc(nc1C1N(CCCC1)C(=O)CCCCC[NH3+])-c1ccc(cc1)C

InChI:

InChI=1/C20H28N4O2/c1-15-9-11-16(12-10-15)19-22-20(26-23-19)17-7-4-6-14-24(17)18(25)8-3-2-5-13-21/h9-12,17H,2-8,13-14,21H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6565 kcal/mol

Physical Properties
Molecular Weight: 357.478 g/mol	logS: -4.60614	SlogP: 2.99642	Reactive groups: 0

Topological Properties
Globularity: 0.0661234	Sterimol/B1: 2.8875	Sterimol/B2: 3.17312	Sterimol/B3: 4.478
Sterimol/B4: 11.1861	Sterimol/L: 17.4394

Surface and Volume Properties
Accessible surface: 694.108	Positive charged surface: 516.709	Negative charged surface: 177.399	Volume: 367
Hydrophobic surface: 554.01	Hydrophilic surface: 140.098

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

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:

MMs01154333
COMGENEX-ZINC04711601