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MMsINC code: MMs00904334

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C22H26N4O2/c1-16-3-5-20(17(2)13-16)26-15-24-19-14-18(4-6-21(19)26)22(27)23-7-8-25-9-11-28-12-10-25/h3-6,13-15H,7-12H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.663 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.46795	SlogP: 1.28724	Reactive groups: 0

Topological Properties
Globularity: 0.0300049	Sterimol/B1: 2.40862	Sterimol/B2: 2.82278	Sterimol/B3: 4.7011
Sterimol/B4: 6.61983	Sterimol/L: 21.408

Surface and Volume Properties
Accessible surface: 683.264	Positive charged surface: 493.859	Negative charged surface: 189.405	Volume: 379.875
Hydrophobic surface: 574.953	Hydrophilic surface: 108.311

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:

MMs00904333
CHEMDIV-ZINC03025575