MMsINC Database Search


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MMsINC code: MMs02707996

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=C/c1cc(n(c1C)-c1ccc(cc1)C)C

InChI:

InChI=1/C22H20N2O/c1-14-8-10-18(11-9-14)24-15(2)12-17(16(24)3)13-20-19-6-4-5-7-21(19)23-22(20)25/h4-13H,1-3H3,(H,23,25)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.07 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -5.25447	SlogP: 4.89526	Reactive groups: 0

Topological Properties
Globularity: 0.090174	Sterimol/B1: 3.1473	Sterimol/B2: 4.43652	Sterimol/B3: 4.9494
Sterimol/B4: 5.24767	Sterimol/L: 16.7417

Surface and Volume Properties
Accessible surface: 591.416	Positive charged surface: 347.694	Negative charged surface: 243.722	Volume: 334.875
Hydrophobic surface: 505.731	Hydrophilic surface: 85.685

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