MMsINC Database Search


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MMsINC code: MMs02244026

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(CCN(C(=O)Nc1ccc(cc1C)C)C)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C21H27N3O3/c1-14-6-8-18(16(3)12-14)22-20(25)24(5)10-11-27-21(26)23-19-9-7-15(2)13-17(19)4/h6-9,12-13H,10-11H2,1-5H3,(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3195 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -4.66423	SlogP: 4.63268	Reactive groups: 0

Topological Properties
Globularity: 0.0983158	Sterimol/B1: 2.44024	Sterimol/B2: 4.16485	Sterimol/B3: 5.05298
Sterimol/B4: 7.82992	Sterimol/L: 19.8535

Surface and Volume Properties
Accessible surface: 701.167	Positive charged surface: 470.494	Negative charged surface: 230.673	Volume: 375.625
Hydrophobic surface: 633.801	Hydrophilic surface: 67.366

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

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.