MMsINC Database Search


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MMsINC code: MMs01699146

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(CC(=O)NC(C(C)C)c1ccc(cc1)CC)c1ccc(cc1)C#N

InChI:

InChI=1/C21H24N2O2/c1-4-16-5-9-18(10-6-16)21(15(2)3)23-20(24)14-25-19-11-7-17(13-22)8-12-19/h5-12,15,21H,4,14H2,1-3H3,(H,23,24)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9013 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.44655	SlogP: 4.10845	Reactive groups: 0

Topological Properties
Globularity: 0.0401963	Sterimol/B1: 2.82167	Sterimol/B2: 3.07177	Sterimol/B3: 3.99552
Sterimol/B4: 7.06192	Sterimol/L: 20.7417

Surface and Volume Properties
Accessible surface: 640.375	Positive charged surface: 391.849	Negative charged surface: 248.526	Volume: 349.75
Hydrophobic surface: 467.413	Hydrophilic surface: 172.962

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.