MMsINC Database Search


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MMsINC code: MMs00333971

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1ccccc1N1CCN(CC1)C(=O)C

InChI:

InChI=1/C21H25N3O3/c1-3-27-18-8-6-7-17(15-18)21(26)22-19-9-4-5-10-20(19)24-13-11-23(12-14-24)16(2)25/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.92 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -3.88265	SlogP: 3.0061	Reactive groups: 0

Topological Properties
Globularity: 0.058639	Sterimol/B1: 2.56339	Sterimol/B2: 4.52827	Sterimol/B3: 5.09288
Sterimol/B4: 7.75889	Sterimol/L: 17.9948

Surface and Volume Properties
Accessible surface: 651.604	Positive charged surface: 432.684	Negative charged surface: 218.92	Volume: 364.75
Hydrophobic surface: 541.15	Hydrophilic surface: 110.454

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.