MMsINC Database Search


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MMsINC code: MMs00705878

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N2O/c1-2-3-12-21-23-20-11-7-6-10-19(20)22(25)24(21)18-14-13-16-8-4-5-9-17(16)15-18/h4-11,13-15H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3921 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -7.02677	SlogP: 5.7204	Reactive groups: 0

Topological Properties
Globularity: 0.10128	Sterimol/B1: 2.46051	Sterimol/B2: 3.89313	Sterimol/B3: 4.47342
Sterimol/B4: 11.0236	Sterimol/L: 16.206

Surface and Volume Properties
Accessible surface: 598.358	Positive charged surface: 361.569	Negative charged surface: 226.544	Volume: 332.625
Hydrophobic surface: 537.408	Hydrophilic surface: 60.95

Pharmacophoric Properties
Hydrogen bond donors: 0	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.