MMsINC Database Search


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MMsINC code: MMs00435861

Type: Neutral
Formula: C₂₀H₂₅N₃O₂

SMILES:

O=C(NCCCNC(=O)c1ncccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H25N3O2/c1-20(2,3)16-10-8-15(9-11-16)18(24)22-13-6-14-23-19(25)17-7-4-5-12-21-17/h4-5,7-12H,6,13-14H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2582 kcal/mol

Physical Properties
Molecular Weight: 339.439 g/mol	logS: -4.58761	SlogP: 2.929	Reactive groups: 0

Topological Properties
Globularity: 0.0146668	Sterimol/B1: 2.37513	Sterimol/B2: 4.58131	Sterimol/B3: 4.8741
Sterimol/B4: 5.17876	Sterimol/L: 21.5574

Surface and Volume Properties
Accessible surface: 657.411	Positive charged surface: 435.747	Negative charged surface: 221.663	Volume: 349.625
Hydrophobic surface: 496.864	Hydrophilic surface: 160.547

Pharmacophoric Properties
Hydrogen bond donors: 2	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.