MMsINC Database Search


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MMsINC code: MMs03331005

Type: Neutral
Formula: C₂₃H₂₂N₂

SMILES:

n1c2c(n(C(Cc3ccccc3)C)c1-c1ccc(cc1)C)cccc2

InChI:

InChI=1/C23H22N2/c1-17-12-14-20(15-13-17)23-24-21-10-6-7-11-22(21)25(23)18(2)16-19-8-4-3-5-9-19/h3-15,18H,16H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.318 kcal/mol

Physical Properties
Molecular Weight: 326.443 g/mol	logS: -7.01475	SlogP: 5.91089	Reactive groups: 0

Topological Properties
Globularity: 0.0598763	Sterimol/B1: 2.58362	Sterimol/B2: 2.89382	Sterimol/B3: 3.25499
Sterimol/B4: 10.2756	Sterimol/L: 14.5793

Surface and Volume Properties
Accessible surface: 581.211	Positive charged surface: 326.388	Negative charged surface: 254.823	Volume: 340.875
Hydrophobic surface: 546.394	Hydrophilic surface: 34.817

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

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Ions/Tautomers related molecules: no related molecules available.