MMsINC Database Search


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MMsINC code: MMs02271893

Type: Neutral
Formula: C₂₄H₂₇N₂O₂+

SMILES:

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

InChI:

InChI=1/C24H26N2O2/c1-4-5-6-11-22(27)28-15-26-13-12-18-17(3)24-23(16(2)20(18)14-26)19-9-7-8-10-21(19)25-24/h7-10,12-14H,4-6,11,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0756 kcal/mol

Physical Properties
Molecular Weight: 375.492 g/mol	logS: -6.51367	SlogP: 5.72604	Reactive groups: 1

Topological Properties
Globularity: 0.0352763	Sterimol/B1: 2.23748	Sterimol/B2: 4.4668	Sterimol/B3: 5.12016
Sterimol/B4: 6.57934	Sterimol/L: 22.1307

Surface and Volume Properties
Accessible surface: 684.212	Positive charged surface: 457.88	Negative charged surface: 206.974	Volume: 382.5
Hydrophobic surface: 575.058	Hydrophilic surface: 109.154

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.