MMsINC Database Search


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MMsINC code: MMs03744263

Type: Neutral
Formula: C₂₄H₃₁N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1c2CCCCCCCCCCc2nc(N)c1C#N

InChI:

InChI=1/C24H31N3O2/c1-28-21-14-13-17(15-22(21)29-2)23-18-11-9-7-5-3-4-6-8-10-12-20(18)27-24(26)19(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)=214.717 kcal/mol

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

Topological Properties
Globularity: 0.167413	Sterimol/B1: 2.17576	Sterimol/B2: 2.39766	Sterimol/B3: 6.53345
Sterimol/B4: 10.2305	Sterimol/L: 15.1133

Surface and Volume Properties
Accessible surface: 658.74	Positive charged surface: 504.042	Negative charged surface: 153.576	Volume: 398.375
Hydrophobic surface: 508.753	Hydrophilic surface: 149.987

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.