MMsINC Database Search


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MMsINC code: MMs03646171

Type: Neutral
Formula: C₂₃H₃₁N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c(CC)c(nc(N)c1C#N)CCC

InChI:

InChI=1/C23H31N3O/c1-4-7-8-9-15-27-18-13-11-17(12-14-18)22-19(6-3)21(10-5-2)26-23(25)20(22)16-24/h11-14H,4-10,15H2,1-3H3,(H2,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.164 kcal/mol

Physical Properties
Molecular Weight: 365.521 g/mol	logS: -6.76728	SlogP: 5.67642	Reactive groups: 0

Topological Properties
Globularity: 0.0473326	Sterimol/B1: 2.93692	Sterimol/B2: 4.36879	Sterimol/B3: 4.70583
Sterimol/B4: 7.38578	Sterimol/L: 20.9637

Surface and Volume Properties
Accessible surface: 715.217	Positive charged surface: 509.503	Negative charged surface: 205.145	Volume: 393.25
Hydrophobic surface: 510.277	Hydrophilic surface: 204.94

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

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Ions/Tautomers related molecules: no related molecules available.