MMsINC Database Search


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MMsINC code: MMs02061115

Type: Neutral
Formula: C₂₂H₂₉N₅O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)c1nnc(N2CCCC2)cc1

InChI:

InChI=1/C22H29N5O4/c1-29-17-14-16(15-18(30-2)21(17)31-3)22(28)27-12-10-26(11-13-27)20-7-6-19(23-24-20)25-8-4-5-9-25/h6-7,14-15H,4-5,8-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=243.332 kcal/mol

Physical Properties
Molecular Weight: 427.505 g/mol	logS: -3.28374	SlogP: 2.065	Reactive groups: 0

Topological Properties
Globularity: 0.108722	Sterimol/B1: 2.38998	Sterimol/B2: 4.80244	Sterimol/B3: 5.09293
Sterimol/B4: 8.85477	Sterimol/L: 19.9427

Surface and Volume Properties
Accessible surface: 728.708	Positive charged surface: 595.721	Negative charged surface: 132.987	Volume: 408.875
Hydrophobic surface: 609.565	Hydrophilic surface: 119.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.