MMsINC Database Search


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MMsINC code: MMs00327774

Type: Neutral
Formula: C₂₀H₂₇N₅O₄

SMILES:

O(CC(O)Cn1c2c(nc1N(C)C)N(C)C(=O)N(C)C2=O)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H27N5O4/c1-12-7-8-15(9-13(12)2)29-11-14(26)10-25-16-17(21-19(25)22(3)4)23(5)20(28)24(6)18(16)27/h7-9,14,26H,10-11H2,1-6H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6082 kcal/mol

Physical Properties
Molecular Weight: 401.467 g/mol	logS: -3.8075	SlogP: 1.91404	Reactive groups: 0

Topological Properties
Globularity: 0.0676344	Sterimol/B1: 3.08642	Sterimol/B2: 5.17811	Sterimol/B3: 6.16355
Sterimol/B4: 6.39886	Sterimol/L: 18.7173

Surface and Volume Properties
Accessible surface: 691.245	Positive charged surface: 532.1	Negative charged surface: 159.145	Volume: 385.625
Hydrophobic surface: 584.38	Hydrophilic surface: 106.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.