MMsINC Database Search


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MMsINC code: MMs02271894

Type: Neutral
Formula: C₂₅H₂₉N₂O₂+

SMILES:

O(C(=O)CCCCCC)C[n+]1cc2c(cc1)c(c1[nH]c3c(c1c2C)cccc3)C

InChI:

InChI=1/C25H28N2O2/c1-4-5-6-7-12-23(28)29-16-27-14-13-19-18(3)25-24(17(2)21(19)15-27)20-10-8-9-11-22(20)26-25/h8-11,13-15H,4-7,12,16H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1226 kcal/mol

Physical Properties
Molecular Weight: 389.519 g/mol	logS: -7.02889	SlogP: 6.11614	Reactive groups: 1

Topological Properties
Globularity: 0.0299451	Sterimol/B1: 2.86322	Sterimol/B2: 4.42188	Sterimol/B3: 4.70217
Sterimol/B4: 6.40456	Sterimol/L: 23.1973

Surface and Volume Properties
Accessible surface: 716.148	Positive charged surface: 484.529	Negative charged surface: 212.002	Volume: 402.875
Hydrophobic surface: 607.802	Hydrophilic surface: 108.346

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.