MMsINC Database Search


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MMsINC code: MMs02225431

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(C(=O)C(NCCNc1ccccc1)Cc1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C21H25N3O2/c1-2-26-21(25)20(23-13-12-22-17-8-4-3-5-9-17)14-16-15-24-19-11-7-6-10-18(16)19/h3-11,15,20,22-24H,2,12-14H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0875 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.80293	SlogP: 3.34377	Reactive groups: 0

Topological Properties
Globularity: 0.109095	Sterimol/B1: 2.56631	Sterimol/B2: 3.6323	Sterimol/B3: 4.73661
Sterimol/B4: 11.6885	Sterimol/L: 16.5371

Surface and Volume Properties
Accessible surface: 676.175	Positive charged surface: 437.714	Negative charged surface: 235.625	Volume: 360
Hydrophobic surface: 558.568	Hydrophilic surface: 117.607

Pharmacophoric Properties
Hydrogen bond donors: 3	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.