MMsINC Database Search


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MMsINC code: MMs00327775

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7646 kcal/mol

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

Topological Properties
Globularity: 0.0665016	Sterimol/B1: 3.14962	Sterimol/B2: 5.09253	Sterimol/B3: 5.52866
Sterimol/B4: 6.59715	Sterimol/L: 19.0079

Surface and Volume Properties
Accessible surface: 692.036	Positive charged surface: 531.969	Negative charged surface: 160.066	Volume: 383.75
Hydrophobic surface: 581.25	Hydrophilic surface: 110.786

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.