MMsINC Database Search


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MMsINC code: MMs00335512

Type: Neutral
Formula: C₂₈H₂₆N₂O

SMILES:

O(C)c1ccc(cc1)C1N(c2c(N1Cc1ccccc1)cccc2)Cc1ccccc1

InChI:

InChI=1/C28H26N2O/c1-31-25-18-16-24(17-19-25)28-29(20-22-10-4-2-5-11-22)26-14-8-9-15-27(26)30(28)21-23-12-6-3-7-13-23/h2-19,28H,20-21H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=226.308 kcal/mol

Physical Properties
Molecular Weight: 406.529 g/mol	logS: -6.62335	SlogP: 7.0491	Reactive groups: 0

Topological Properties
Globularity: 0.201656	Sterimol/B1: 2.3391	Sterimol/B2: 4.37759	Sterimol/B3: 4.79129
Sterimol/B4: 12.0021	Sterimol/L: 15.7211

Surface and Volume Properties
Accessible surface: 678.548	Positive charged surface: 421.477	Negative charged surface: 257.07	Volume: 419.5
Hydrophobic surface: 657.917	Hydrophilic surface: 20.631

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.