MMsINC Database Search


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MMsINC code: MMs01605180

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

Oc1ccc(N2CCN(CC2)Cn2c3c(nc2)cccc3)cc1

InChI:

InChI=1/C18H20N4O/c23-16-7-5-15(6-8-16)21-11-9-20(10-12-21)14-22-13-19-17-3-1-2-4-18(17)22/h1-8,13,23H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.79 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -2.81062	SlogP: 2.788	Reactive groups: 0

Topological Properties
Globularity: 0.0708435	Sterimol/B1: 2.42086	Sterimol/B2: 3.44385	Sterimol/B3: 3.56762
Sterimol/B4: 7.1696	Sterimol/L: 16.0734

Surface and Volume Properties
Accessible surface: 548.925	Positive charged surface: 374.631	Negative charged surface: 174.293	Volume: 305
Hydrophobic surface: 447.963	Hydrophilic surface: 100.962

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.