MMsINC Database Search


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MMsINC code: MMs02737776

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O(C)c1ccc(-n2ncc3c2ncnc3Nc2c3CCCCc3ccc2)cc1

InChI:

InChI=1/C22H21N5O/c1-28-17-11-9-16(10-12-17)27-22-19(13-25-27)21(23-14-24-22)26-20-8-4-6-15-5-2-3-7-18(15)20/h4,6,8-14H,2-3,5,7H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.222 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -6.59758	SlogP: 4.44644	Reactive groups: 0

Topological Properties
Globularity: 0.0144233	Sterimol/B1: 3.05574	Sterimol/B2: 3.16366	Sterimol/B3: 4.47343
Sterimol/B4: 5.29836	Sterimol/L: 20.5502

Surface and Volume Properties
Accessible surface: 642.436	Positive charged surface: 453.85	Negative charged surface: 183.108	Volume: 360.375
Hydrophobic surface: 568.86	Hydrophilic surface: 73.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.