MMsINC Database Search


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MMsINC code: MMs00279861

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(Nc1c(n(nc1C)CC)C)c1cc(nc2c1cc(cc2)C)-c1cccnc1

InChI:

InChI=1/C23H23N5O/c1-5-28-16(4)22(15(3)27-28)26-23(29)19-12-21(17-7-6-10-24-13-17)25-20-9-8-14(2)11-18(19)20/h6-13H,5H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.766 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.83841	SlogP: 4.95716	Reactive groups: 0

Topological Properties
Globularity: 0.0563468	Sterimol/B1: 3.98865	Sterimol/B2: 4.29916	Sterimol/B3: 6.35063
Sterimol/B4: 8.54258	Sterimol/L: 16.8362

Surface and Volume Properties
Accessible surface: 679.022	Positive charged surface: 437.16	Negative charged surface: 230.905	Volume: 380.75
Hydrophobic surface: 583.027	Hydrophilic surface: 95.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.