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MMsINC code: MMs01058975

Type: Ionized
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)Cc1ccc(-n2c3ncccc3nc2C)cc1

InChI:

InChI=1/C21H25N5O2/c1-16-24-19-3-2-8-23-21(19)26(16)18-6-4-17(5-7-18)15-20(27)22-9-10-25-11-13-28-14-12-25/h2-8H,9-15H2,1H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.148 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -3.86624	SlogP: 0.30269	Reactive groups: 0

Topological Properties
Globularity: 0.0419293	Sterimol/B1: 2.95106	Sterimol/B2: 3.41932	Sterimol/B3: 3.99517
Sterimol/B4: 8.43315	Sterimol/L: 19.0062

Surface and Volume Properties
Accessible surface: 679.837	Positive charged surface: 504.165	Negative charged surface: 175.672	Volume: 378.375
Hydrophobic surface: 567.612	Hydrophilic surface: 112.225

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01058974
CHEMDIV-ZINC06900839