MMsINC Database Search


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MMsINC code: MMs00913211

Type: Neutral
Formula: C₂₄H₂₄N₂O₂

SMILES:

O(C(CC)C(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccccc1

InChI:

InChI=1/C24H24N2O2/c1-3-23(28-18-10-6-5-7-11-18)24(27)25-17-14-15-22-20(16-17)19-12-8-9-13-21(19)26(22)4-2/h5-16,23H,3-4H2,1-2H3,(H,25,27)/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.104 kcal/mol

Physical Properties
Molecular Weight: 372.468 g/mol	logS: -6.31847	SlogP: 5.8769	Reactive groups: 0

Topological Properties
Globularity: 0.0635672	Sterimol/B1: 2.53815	Sterimol/B2: 3.70287	Sterimol/B3: 6.1349
Sterimol/B4: 6.82676	Sterimol/L: 18.385

Surface and Volume Properties
Accessible surface: 666.891	Positive charged surface: 387.896	Negative charged surface: 267.731	Volume: 375.375
Hydrophobic surface: 581.216	Hydrophilic surface: 85.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.