MMsINC Database Search


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MMsINC code: MMs00267126

Type: Neutral
Formula: C₂₈H₂₁N

SMILES:

n1c2c(c3c(CCC3)c1-c1ccc(cc1)-c1ccccc1)c1c(cc2)cccc1

InChI:

InChI=1/C28H21N/c1-2-7-19(8-3-1)20-13-15-22(16-14-20)28-25-12-6-11-24(25)27-23-10-5-4-9-21(23)17-18-26(27)29-28/h1-5,7-10,13-18H,6,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.888 kcal/mol

Physical Properties
Molecular Weight: 371.483 g/mol	logS: -9.72043	SlogP: 7.21064	Reactive groups: 0

Topological Properties
Globularity: 0.0212121	Sterimol/B1: 2.80105	Sterimol/B2: 3.44733	Sterimol/B3: 4.96164
Sterimol/B4: 5.90858	Sterimol/L: 20.5777

Surface and Volume Properties
Accessible surface: 644.121	Positive charged surface: 340.192	Negative charged surface: 273.04	Volume: 380.125
Hydrophobic surface: 625.275	Hydrophilic surface: 18.846

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.