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MMsINC code: MMs01807248

Type: Ionized
Formula: C₁₉H₂₇N₆O₂+

SMILES:

O(CCNC(=O)c1c2nc3c(nc2n(CCC[NH+](C)C)c1N)cccc3)C

InChI:

InChI=1/C19H26N6O2/c1-24(2)10-6-11-25-17(20)15(19(26)21-9-12-27-3)16-18(25)23-14-8-5-4-7-13(14)22-16/h4-5,7-8H,6,9-12,20H2,1-3H3,(H,21,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7359 kcal/mol

Physical Properties
Molecular Weight: 371.465 g/mol	logS: -2.94259	SlogP: 0.3439	Reactive groups: 0

Topological Properties
Globularity: 0.156044	Sterimol/B1: 2.83862	Sterimol/B2: 3.33392	Sterimol/B3: 6.11354
Sterimol/B4: 9.49583	Sterimol/L: 15.9872

Surface and Volume Properties
Accessible surface: 690.611	Positive charged surface: 555.463	Negative charged surface: 135.148	Volume: 369.125
Hydrophobic surface: 510.104	Hydrophilic surface: 180.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs01807247
IBS-ZINC02221456