MMsINC Database Search


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MMsINC code: MMs01160989

Type: Neutral
Formula: C₂₃H₃₃N₅O

SMILES:

O=C(Nc1c(cccc1C(C)C)C(C)C)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C23H33N5O/c1-14(2)17-9-8-10-18(15(3)4)21(17)26-23(29)28-12-11-20-19(13-28)22(27(6)7)25-16(5)24-20/h8-10,14-15H,11-13H2,1-7H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.536 kcal/mol

Physical Properties
Molecular Weight: 395.551 g/mol	logS: -4.94253	SlogP: 4.95439	Reactive groups: 0

Topological Properties
Globularity: 0.171092	Sterimol/B1: 2.30375	Sterimol/B2: 4.9122	Sterimol/B3: 6.09393
Sterimol/B4: 7.48802	Sterimol/L: 16.4874

Surface and Volume Properties
Accessible surface: 697.059	Positive charged surface: 530.397	Negative charged surface: 166.661	Volume: 410.875
Hydrophobic surface: 583.778	Hydrophilic surface: 113.281

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.