MMsINC Database Search


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MMsINC code: MMs03449240

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

Oc1c2ncccc2c(cc1\C=C\C1N(c2c(C=C1)cccc2)C)C

InChI:

InChI=1/C22H20N2O/c1-15-14-17(22(25)21-19(15)7-5-13-23-21)10-12-18-11-9-16-6-3-4-8-20(16)24(18)2/h3-14,18,25H,1-2H3/b12-10+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.014 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.91474	SlogP: 4.79382	Reactive groups: 0

Topological Properties
Globularity: 0.07822	Sterimol/B1: 2.52971	Sterimol/B2: 3.91292	Sterimol/B3: 4.49854
Sterimol/B4: 7.43491	Sterimol/L: 15.2752

Surface and Volume Properties
Accessible surface: 597.426	Positive charged surface: 394.232	Negative charged surface: 197.884	Volume: 333.25
Hydrophobic surface: 523.687	Hydrophilic surface: 73.739

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.