MMsINC Database Search


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MMsINC code: MMs01964219

Type: Neutral
Formula: C₂₃H₂₅N₅O

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)CCn1nc(cc1C)C)c1cc(ccc1)C

InChI:

InChI=1/C23H25N5O/c1-15-6-5-7-18(12-15)23(29)24-19-8-9-21-20(14-19)25-22(27(21)4)10-11-28-17(3)13-16(2)26-28/h5-9,12-14H,10-11H2,1-4H3,(H,24,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0455 kcal/mol

Physical Properties
Molecular Weight: 387.487 g/mol	logS: -4.76052	SlogP: 4.81563	Reactive groups: 0

Topological Properties
Globularity: 0.0130053	Sterimol/B1: 2.23015	Sterimol/B2: 2.5371	Sterimol/B3: 3.56065
Sterimol/B4: 8.64682	Sterimol/L: 21.9561

Surface and Volume Properties
Accessible surface: 715.781	Positive charged surface: 457.29	Negative charged surface: 258.492	Volume: 392.625
Hydrophobic surface: 638.421	Hydrophilic surface: 77.36

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.