MMsINC Database Search


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MMsINC code: MMs01825273

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(Nc1ccc(cc1)C)c1c2nc3c(nc2n(CCCC)c1N)cccc3

InChI:

InChI=1/C22H23N5O/c1-3-4-13-27-20(23)18(22(28)24-15-11-9-14(2)10-12-15)19-21(27)26-17-8-6-5-7-16(17)25-19/h5-12H,3-4,13,23H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.93 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -6.06666	SlogP: 4.79392	Reactive groups: 0

Topological Properties
Globularity: 0.0538221	Sterimol/B1: 2.16392	Sterimol/B2: 2.20911	Sterimol/B3: 4.8285
Sterimol/B4: 11.81	Sterimol/L: 17.2391

Surface and Volume Properties
Accessible surface: 681.036	Positive charged surface: 430.523	Negative charged surface: 250.513	Volume: 367.5
Hydrophobic surface: 539.642	Hydrophilic surface: 141.394

Pharmacophoric Properties
Hydrogen bond donors: 2	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.