MMsINC Database Search


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MMsINC code: MMs01859295

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O(C)c1ccc(N2CCN(CC2)c2ncnc3c4c([nH]c23)cccc4C)cc1

InChI:

InChI=1/C22H23N5O/c1-15-4-3-5-18-19(15)20-21(25-18)22(24-14-23-20)27-12-10-26(11-13-27)16-6-8-17(28-2)9-7-16/h3-9,14,25H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.218 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.02668	SlogP: 3.75472	Reactive groups: 0

Topological Properties
Globularity: 0.028059	Sterimol/B1: 3.40445	Sterimol/B2: 3.5042	Sterimol/B3: 4.76374
Sterimol/B4: 6.00574	Sterimol/L: 20.4242

Surface and Volume Properties
Accessible surface: 636.607	Positive charged surface: 455.162	Negative charged surface: 176.158	Volume: 362.875
Hydrophobic surface: 537.336	Hydrophilic surface: 99.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.