MMsINC Database Search


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MMsINC code: MMs03385970

Type: Neutral
Formula: C₂₇H₃₁N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCCOc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C27H30N2O2/c1-27(2,3)21-14-16-23(17-15-21)31-20-26-28-24-12-7-8-13-25(24)29(26)18-9-19-30-22-10-5-4-6-11-22/h4-8,10-17H,9,18-20H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.262 kcal/mol

Physical Properties
Molecular Weight: 415.557 g/mol	logS: -7.39037	SlogP: 6.3338	Reactive groups: 0

Topological Properties
Globularity: 0.0479151	Sterimol/B1: 2.72516	Sterimol/B2: 4.92137	Sterimol/B3: 6.78366
Sterimol/B4: 9.77628	Sterimol/L: 17.2428

Surface and Volume Properties
Accessible surface: 768.745	Positive charged surface: 492.634	Negative charged surface: 276.111	Volume: 432
Hydrophobic surface: 653.022	Hydrophilic surface: 115.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.