MMsINC Database Search


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MMsINC code: MMs03646173

Type: Neutral
Formula: C₂₆H₂₉N₃O₂

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c(C)c(nc(N)c1C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C26H29N3O2/c1-4-5-6-7-16-31-22-14-8-19(9-15-22)24-18(2)25(29-26(28)23(24)17-27)20-10-12-21(30-3)13-11-20/h8-15H,4-7,16H2,1-3H3,(H2,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.467 kcal/mol

Physical Properties
Molecular Weight: 415.537 g/mol	logS: -7.66724	SlogP: 6.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0240593	Sterimol/B1: 2.96932	Sterimol/B2: 4.02979	Sterimol/B3: 4.2357
Sterimol/B4: 8.65641	Sterimol/L: 23.3572

Surface and Volume Properties
Accessible surface: 763.251	Positive charged surface: 527.586	Negative charged surface: 231.856	Volume: 424.375
Hydrophobic surface: 586.73	Hydrophilic surface: 176.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.