MMsINC Database Search


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MMsINC code: MMs03963541

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

Oc1ccccc1\N=C\c1cc(n(c1C)-c1cc(ccc1)C)C

InChI:

InChI=1/C20H20N2O/c1-14-7-6-8-18(11-14)22-15(2)12-17(16(22)3)13-21-19-9-4-5-10-20(19)23/h4-13,23H,1-3H3/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.072 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.20946	SlogP: 4.85876	Reactive groups: 0

Topological Properties
Globularity: 0.0762625	Sterimol/B1: 2.41274	Sterimol/B2: 4.15316	Sterimol/B3: 5.12414
Sterimol/B4: 5.25049	Sterimol/L: 17.5952

Surface and Volume Properties
Accessible surface: 580.577	Positive charged surface: 357.165	Negative charged surface: 223.411	Volume: 318.625
Hydrophobic surface: 518.176	Hydrophilic surface: 62.401

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.