MMsINC Database Search


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MMsINC code: MMs00254653

Type: Neutral
Formula: C₂₄H₂₂N₂

SMILES:

n1c2c(c3c(CCC3)c1-c1ccc(N(C)C)cc1)c1c(cc2)cccc1

InChI:

InChI=1/C24H22N2/c1-26(2)18-13-10-17(11-14-18)24-21-9-5-8-20(21)23-19-7-4-3-6-16(19)12-15-22(23)25-24/h3-4,6-7,10-15H,5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.614 kcal/mol

Physical Properties
Molecular Weight: 338.454 g/mol	logS: -7.22146	SlogP: 5.60964	Reactive groups: 0

Topological Properties
Globularity: 0.0269345	Sterimol/B1: 2.34969	Sterimol/B2: 4.12074	Sterimol/B3: 4.97277
Sterimol/B4: 5.88989	Sterimol/L: 18.4393

Surface and Volume Properties
Accessible surface: 597.485	Positive charged surface: 399.728	Negative charged surface: 180.705	Volume: 347.5
Hydrophobic surface: 578.538	Hydrophilic surface: 18.947

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

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Ions/Tautomers related molecules: no related molecules available.