MMsINC Database Search


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MMsINC code: MMs03385966

Type: Neutral
Formula: C₂₇H₂₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)C\C=C/c1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H28N2O/c1-27(2,3)22-15-17-23(18-16-22)30-20-26-28-24-13-7-8-14-25(24)29(26)19-9-12-21-10-5-4-6-11-21/h4-18H,19-20H2,1-3H3/p+1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.988 kcal/mol

Physical Properties
Molecular Weight: 397.542 g/mol	logS: -7.6176	SlogP: 6.5781	Reactive groups: 0

Topological Properties
Globularity: 0.0400404	Sterimol/B1: 3.04134	Sterimol/B2: 4.96618	Sterimol/B3: 5.11353
Sterimol/B4: 6.87788	Sterimol/L: 19.2709

Surface and Volume Properties
Accessible surface: 715.097	Positive charged surface: 445.426	Negative charged surface: 269.672	Volume: 421
Hydrophobic surface: 604.413	Hydrophilic surface: 110.684

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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: 1

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Ions/Tautomers related molecules: no related molecules available.