MMsINC Database Search


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MMsINC code: MMs03232419

Type: Neutral
Formula: C₂₇H₂₆NO+

SMILES:

OC(C[n+]1c(cc(cc1-c1ccccc1)-c1ccccc1)-c1ccccc1)(C)C

InChI:

InChI=1/C27H26NO/c1-27(2,29)20-28-25(22-14-8-4-9-15-22)18-24(21-12-6-3-7-13-21)19-26(28)23-16-10-5-11-17-23/h3-19,29H,20H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=236.398 kcal/mol

Physical Properties
Molecular Weight: 380.511 g/mol	logS: -7.66498	SlogP: 6.0124	Reactive groups: 0

Topological Properties
Globularity: 0.121777	Sterimol/B1: 3.22099	Sterimol/B2: 4.59492	Sterimol/B3: 6.84185
Sterimol/B4: 7.50738	Sterimol/L: 15.108

Surface and Volume Properties
Accessible surface: 627.172	Positive charged surface: 353.91	Negative charged surface: 262.143	Volume: 391.375
Hydrophobic surface: 583.028	Hydrophilic surface: 44.144

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