MMsINC Database Search


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MMsINC code: MMs03408624

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

Oc1c2nccc(c2ccc1)\C=C\C1N(C=C(C=C1)CC)C

InChI:

InChI=1/C19H20N2O/c1-3-14-7-9-16(21(2)13-14)10-8-15-11-12-20-19-17(15)5-4-6-18(19)22/h4-13,16,22H,3H2,1-2H3/b10-8+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.093 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -3.44814	SlogP: 4.1177	Reactive groups: 0

Topological Properties
Globularity: 0.0725463	Sterimol/B1: 2.6571	Sterimol/B2: 3.85984	Sterimol/B3: 4.2036
Sterimol/B4: 7.57664	Sterimol/L: 15.6963

Surface and Volume Properties
Accessible surface: 558.752	Positive charged surface: 383.219	Negative charged surface: 170.278	Volume: 305.75
Hydrophobic surface: 453.964	Hydrophilic surface: 104.788

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.