MMsINC Database Search


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MMsINC code: MMs01925141

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O(C)c1cc(N2CCN(CC2)c2ncnc3c4c([nH]c23)cccc4C)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.171 kcal/mol

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

Topological Properties
Globularity: 0.0278443	Sterimol/B1: 2.57127	Sterimol/B2: 3.86406	Sterimol/B3: 4.99752
Sterimol/B4: 5.8213	Sterimol/L: 19.3455

Surface and Volume Properties
Accessible surface: 637.914	Positive charged surface: 457.245	Negative charged surface: 175.381	Volume: 363.625
Hydrophobic surface: 539.004	Hydrophilic surface: 98.91

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.