MMsINC Database Search


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MMsINC code: MMs01777821

Type: Neutral
Formula: C₂₅H₃₁N₃O₂

SMILES:

O(C(C)C)c1cc2nc3c4c(n(c3nc2cc1OC(C)C)CCC(C)C)cccc4

InChI:

InChI=1/C25H31N3O2/c1-15(2)11-12-28-21-10-8-7-9-18(21)24-25(28)27-20-14-23(30-17(5)6)22(29-16(3)4)13-19(20)26-24/h7-10,13-17H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.276 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -7.36211	SlogP: 6.6246	Reactive groups: 0

Topological Properties
Globularity: 0.0477331	Sterimol/B1: 3.11239	Sterimol/B2: 4.15357	Sterimol/B3: 4.8489
Sterimol/B4: 9.07334	Sterimol/L: 17.2142

Surface and Volume Properties
Accessible surface: 741.989	Positive charged surface: 502.55	Negative charged surface: 233.594	Volume: 419.625
Hydrophobic surface: 570.518	Hydrophilic surface: 171.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.