MMsINC Database Search


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MMsINC code: MMs01865451

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O(CC)c1cc2c3ncnc(N4CCN(CC4)c4ccccc4)c3[nH]c2cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.206 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -4.87997	SlogP: 3.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0210798	Sterimol/B1: 3.22703	Sterimol/B2: 3.23735	Sterimol/B3: 3.71066
Sterimol/B4: 7.17472	Sterimol/L: 21.1609

Surface and Volume Properties
Accessible surface: 655.207	Positive charged surface: 448.94	Negative charged surface: 200.289	Volume: 363.75
Hydrophobic surface: 524.359	Hydrophilic surface: 130.848

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.