MMsINC Database Search


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MMsINC code: MMs02346743

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(N1c2c(CC1c1c3c([nH]c1C)cccc3)cccc2)\C=C\C

InChI:

InChI=1/C21H20N2O/c1-3-8-20(24)23-18-12-7-4-9-15(18)13-19(23)21-14(2)22-17-11-6-5-10-16(17)21/h3-12,19,22H,13H2,1-2H3/b8-3+/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3696 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -4.86267	SlogP: 4.77829	Reactive groups: 0

Topological Properties
Globularity: 0.175663	Sterimol/B1: 2.50794	Sterimol/B2: 3.67095	Sterimol/B3: 4.68206
Sterimol/B4: 7.68254	Sterimol/L: 14.7996

Surface and Volume Properties
Accessible surface: 549.006	Positive charged surface: 327.512	Negative charged surface: 219.518	Volume: 321.75
Hydrophobic surface: 482.379	Hydrophilic surface: 66.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.