MMsINC Database Search


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MMsINC code: MMs01042305

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

O=C1N(Cc2ccccc2)C(CC1)(C(=O)NC1CCC(CC1)C)C

InChI:

InChI=1/C20H28N2O2/c1-15-8-10-17(11-9-15)21-19(24)20(2)13-12-18(23)22(20)14-16-6-4-3-5-7-16/h3-7,15,17H,8-14H2,1-2H3,(H,21,24)/t15-,17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1327 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.14369	SlogP: 3.529	Reactive groups: 0

Topological Properties
Globularity: 0.155833	Sterimol/B1: 3.68685	Sterimol/B2: 4.33909	Sterimol/B3: 5.49351
Sterimol/B4: 6.18815	Sterimol/L: 14.3713

Surface and Volume Properties
Accessible surface: 580.679	Positive charged surface: 406.013	Negative charged surface: 174.666	Volume: 341.75
Hydrophobic surface: 495.996	Hydrophilic surface: 84.683

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.