MMsINC Database Search


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MMsINC code: MMs02717511

Type: Neutral
Formula: C₁₈H₂₅N₅O₄

SMILES:

O(C)c1cc2c(nc(nc2N)N2CCN(CC2)C(=O)C(OC)C)cc1OC

InChI:

InChI=1/C18H25N5O4/c1-11(25-2)17(24)22-5-7-23(8-6-22)18-20-13-10-15(27-4)14(26-3)9-12(13)16(19)21-18/h9-11H,5-8H2,1-4H3,(H2,19,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.462 kcal/mol

Physical Properties
Molecular Weight: 375.429 g/mol	logS: -3.48174	SlogP: 0.9127	Reactive groups: 0

Topological Properties
Globularity: 0.0514168	Sterimol/B1: 2.09168	Sterimol/B2: 5.61714	Sterimol/B3: 5.73652
Sterimol/B4: 5.87689	Sterimol/L: 19.7718

Surface and Volume Properties
Accessible surface: 642.469	Positive charged surface: 527.799	Negative charged surface: 109.857	Volume: 351.25
Hydrophobic surface: 463.41	Hydrophilic surface: 179.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.