MMsINC Database Search


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MMsINC code: MMs02334201

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1CCOC12CC13C(C(N(CC1)C#N)Cc1c3cc(OC)cc1)CC2

InChI:

InChI=1/C20H24N2O3/c1-23-15-3-2-14-10-18-16-4-5-20(24-8-9-25-20)12-19(16,17(14)11-15)6-7-22(18)13-21/h2-3,11,16,18H,4-10,12H2,1H3/t16-,18+,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.803 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.40567	SlogP: 2.58765	Reactive groups: 0

Topological Properties
Globularity: 0.284609	Sterimol/B1: 2.45886	Sterimol/B2: 3.95772	Sterimol/B3: 4.29414
Sterimol/B4: 8.11623	Sterimol/L: 14.1679

Surface and Volume Properties
Accessible surface: 524.179	Positive charged surface: 401.753	Negative charged surface: 122.426	Volume: 325.875
Hydrophobic surface: 432.427	Hydrophilic surface: 91.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.