MMsINC Database Search


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MMsINC code: MMs00227736

Type: Neutral
Formula: C₂₄H₂₈N₂

SMILES:

n1cc(ccc1C)C(C)c1cc(C)c(cc1C)C(C)c1ccc(nc1)C

InChI:

InChI=1/C24H28N2/c1-15-11-24(20(6)22-10-8-18(4)26-14-22)16(2)12-23(15)19(5)21-9-7-17(3)25-13-21/h7-14,19-20H,1-6H3/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.114 kcal/mol

Physical Properties
Molecular Weight: 344.502 g/mol	logS: -5.07952	SlogP: 6.01388	Reactive groups: 0

Topological Properties
Globularity: 0.211287	Sterimol/B1: 2.24321	Sterimol/B2: 3.88551	Sterimol/B3: 5.84421
Sterimol/B4: 8.49167	Sterimol/L: 14.7815

Surface and Volume Properties
Accessible surface: 648.368	Positive charged surface: 416.479	Negative charged surface: 231.889	Volume: 372.25
Hydrophobic surface: 586.377	Hydrophilic surface: 61.991

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.