MMsINC Database Search


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MMsINC code: MMs01005829

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(Nc1cc(ccc1)CC)CCc1nc2cccnc2n1CCC

InChI:

InChI=1/C20H24N4O/c1-3-13-24-18(23-17-9-6-12-21-20(17)24)10-11-19(25)22-16-8-5-7-15(4-2)14-16/h5-9,12,14H,3-4,10-11,13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3273 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.94083	SlogP: 4.24134	Reactive groups: 0

Topological Properties
Globularity: 0.0412298	Sterimol/B1: 2.2905	Sterimol/B2: 3.04455	Sterimol/B3: 4.15988
Sterimol/B4: 9.03763	Sterimol/L: 19.0884

Surface and Volume Properties
Accessible surface: 646.21	Positive charged surface: 448.683	Negative charged surface: 197.527	Volume: 345
Hydrophobic surface: 526.677	Hydrophilic surface: 119.533

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.