MMsINC Database Search


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MMsINC code: MMs01216359

Type: Neutral
Formula: C₂₆H₃₀N₄O

SMILES:

O=C(N1CCN(CC1)c1nc(nc(C)c1CC)-c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C26H30N4O/c1-5-23-20(4)27-24(22-8-6-7-19(3)17-22)28-25(23)29-13-15-30(16-14-29)26(31)21-11-9-18(2)10-12-21/h6-12,17H,5,13-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=162.168 kcal/mol

Physical Properties
Molecular Weight: 414.553 g/mol	logS: -7.13231	SlogP: 4.59363	Reactive groups: 0

Topological Properties
Globularity: 0.0962139	Sterimol/B1: 2.45948	Sterimol/B2: 3.10785	Sterimol/B3: 6.31213
Sterimol/B4: 10.6018	Sterimol/L: 19.0309

Surface and Volume Properties
Accessible surface: 734.094	Positive charged surface: 471.039	Negative charged surface: 257.708	Volume: 427.75
Hydrophobic surface: 655.261	Hydrophilic surface: 78.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.