MMsINC Database Search


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MMsINC code: MMs01036632

Type: Neutral
Formula: C₂₁H₂₆N₄O

SMILES:

O=C(NCCc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)C)C

InChI:

InChI=1/C21H26N4O/c1-14-18(15(2)23-21-20(14)16(3)24-25(21)4)10-11-19(26)22-13-12-17-8-6-5-7-9-17/h5-9H,10-13H2,1-4H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7535 kcal/mol

Physical Properties
Molecular Weight: 350.466 g/mol	logS: -4.56012	SlogP: 3.5442	Reactive groups: 0

Topological Properties
Globularity: 0.0300136	Sterimol/B1: 2.65888	Sterimol/B2: 2.94343	Sterimol/B3: 4.2628
Sterimol/B4: 7.28645	Sterimol/L: 20.9807

Surface and Volume Properties
Accessible surface: 665.265	Positive charged surface: 448.876	Negative charged surface: 210.332	Volume: 360.125
Hydrophobic surface: 595.158	Hydrophilic surface: 70.107

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.