MMsINC Database Search


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MMsINC code: MMs01282692

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)CN2c3c(CC2C)cccc3)cc1

InChI:

InChI=1/C21H25N3O2/c1-16-14-17-4-2-3-5-20(17)24(16)15-21(25)22-18-6-8-19(9-7-18)23-10-12-26-13-11-23/h2-9,16H,10-15H2,1H3,(H,22,25)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=224.433 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.03869	SlogP: 2.91287	Reactive groups: 0

Topological Properties
Globularity: 0.05714	Sterimol/B1: 1.97827	Sterimol/B2: 2.52857	Sterimol/B3: 6.08306
Sterimol/B4: 6.33965	Sterimol/L: 19.619

Surface and Volume Properties
Accessible surface: 634.929	Positive charged surface: 450.019	Negative charged surface: 184.91	Volume: 350.625
Hydrophobic surface: 547.381	Hydrophilic surface: 87.548

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.