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MMsINC code: MMs00904348

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.517 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.29977	SlogP: 1.28724	Reactive groups: 0

Topological Properties
Globularity: 0.0307101	Sterimol/B1: 2.41756	Sterimol/B2: 3.59788	Sterimol/B3: 4.87581
Sterimol/B4: 6.32677	Sterimol/L: 21.1842

Surface and Volume Properties
Accessible surface: 684.506	Positive charged surface: 484.869	Negative charged surface: 199.637	Volume: 387.625
Hydrophobic surface: 578.796	Hydrophilic surface: 105.71

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:

MMs00904347
CHEMDIV-ZINC03025651