MMsINC Database Search


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MMsINC code: MMs00729744

Type: Neutral
Formula: C₁₈H₂₅N₅O₃

SMILES:

O=C1CC(C\C(=N\CCCn2c3c(nc2)N(C)C(=O)N(C)C3=O)\C1)(C)C

InChI:

InChI=1/C18H25N5O3/c1-18(2)9-12(8-13(24)10-18)19-6-5-7-23-11-20-15-14(23)16(25)22(4)17(26)21(15)3/h11H,5-10H2,1-4H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1041 kcal/mol

Physical Properties
Molecular Weight: 359.43 g/mol	logS: -2.67438	SlogP: 2.4016	Reactive groups: 0

Topological Properties
Globularity: 0.104893	Sterimol/B1: 2.17139	Sterimol/B2: 4.40493	Sterimol/B3: 5.08931
Sterimol/B4: 5.86146	Sterimol/L: 16.9895

Surface and Volume Properties
Accessible surface: 614.265	Positive charged surface: 464.495	Negative charged surface: 149.77	Volume: 344.25
Hydrophobic surface: 443.559	Hydrophilic surface: 170.706

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00729745
CHEMBRIDGE-ZINC02867358