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PUBCHEM-ZINC06095770

MMsINC code: MMs03541845

Type: Ionized
Formula: C₂₂H₂₅N₄O₂+

SMILES:

O=C(NC(=O)NC1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H24N4O2/c27-21(16-6-2-1-3-7-16)25-22(28)24-18-10-12-26(13-11-18)15-17-14-23-20-9-5-4-8-19(17)20/h1-9,14,18,23H,10-13,15H2,(H2,24,25,27,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.524 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -4.24322	SlogP: 2.1212	Reactive groups: 0

Topological Properties
Globularity: 0.0594692	Sterimol/B1: 3.56474	Sterimol/B2: 4.06023	Sterimol/B3: 4.16471
Sterimol/B4: 6.38678	Sterimol/L: 19.8114

Surface and Volume Properties
Accessible surface: 685.709	Positive charged surface: 437.96	Negative charged surface: 243.392	Volume: 376
Hydrophobic surface: 528.462	Hydrophilic surface: 157.247

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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:

MMs03541844
PUBCHEM-ZINC06095770