MMsINC Database Search


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MMsINC code: MMs01445829

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O(C(C(=O)NC(C(C)C)(C#N)C)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C21H24N2O2/c1-15(2)21(4,14-22)23-20(24)16(3)25-19-12-10-18(11-13-19)17-8-6-5-7-9-17/h5-13,15-16H,1-4H3,(H,23,24)/t16-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.128 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -5.79675	SlogP: 4.17538	Reactive groups: 0

Topological Properties
Globularity: 0.0426781	Sterimol/B1: 2.30928	Sterimol/B2: 3.8221	Sterimol/B3: 5.02707
Sterimol/B4: 6.50977	Sterimol/L: 19.8012

Surface and Volume Properties
Accessible surface: 619.995	Positive charged surface: 332.05	Negative charged surface: 278.896	Volume: 346.125
Hydrophobic surface: 470.573	Hydrophilic surface: 149.422

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.