MMsINC Database Search


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MMsINC code: MMs03175791

Type: Neutral
Formula: C₂₁H₂₅N₃

SMILES:

[nH]1c2c(nc1/C(=C\c1ccc(N(CC)CC)cc1)/C)cc(cc2)C

InChI:

InChI=1/C21H25N3/c1-5-24(6-2)18-10-8-17(9-11-18)14-16(4)21-22-19-12-7-15(3)13-20(19)23-21/h7-14H,5-6H2,1-4H3,(H,22,23)/b16-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6378 kcal/mol

Physical Properties
Molecular Weight: 319.452 g/mol	logS: -4.95638	SlogP: 5.27802	Reactive groups: 0

Topological Properties
Globularity: 0.153309	Sterimol/B1: 2.21516	Sterimol/B2: 6.0333	Sterimol/B3: 6.73893
Sterimol/B4: 6.80184	Sterimol/L: 13.6646

Surface and Volume Properties
Accessible surface: 594.352	Positive charged surface: 396.34	Negative charged surface: 198.012	Volume: 343.5
Hydrophobic surface: 515.994	Hydrophilic surface: 78.358

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.