MMsINC Database Search


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MMsINC code: MMs03742321

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C24H31N3O2/c1-28-17-13-14-22(29-2)19(15-17)23-18-11-9-7-5-3-4-6-8-10-12-21(18)27-24(26)20(23)16-25/h13-15H,3-12H2,1-2H3,(H2,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.932 kcal/mol

Physical Properties
Molecular Weight: 393.531 g/mol	logS: -7.21708	SlogP: 5.43902	Reactive groups: 0

Topological Properties
Globularity: 0.243274	Sterimol/B1: 2.50903	Sterimol/B2: 3.04657	Sterimol/B3: 8.41681
Sterimol/B4: 9.39614	Sterimol/L: 15.0557

Surface and Volume Properties
Accessible surface: 645.838	Positive charged surface: 485.653	Negative charged surface: 159.941	Volume: 401.125
Hydrophobic surface: 499.845	Hydrophilic surface: 145.993

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: 0

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Ions/Tautomers related molecules: no related molecules available.