MMsINC Database Search


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MMsINC code: MMs02217521

Type: Neutral
Formula: C₂₃H₂₈N₃O+

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)CCN(CC)CC)c3C)C

InChI:

InChI=1/C23H27N3O/c1-5-25(6-2)11-12-26-10-9-18-16(4)23-22(15(3)20(18)14-26)19-13-17(27)7-8-21(19)24-23/h7-10,13-14,27H,5-6,11-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.568 kcal/mol

Physical Properties
Molecular Weight: 362.497 g/mol	logS: -4.83557	SlogP: 4.69244	Reactive groups: 0

Topological Properties
Globularity: 0.0402924	Sterimol/B1: 2.4012	Sterimol/B2: 4.40116	Sterimol/B3: 4.72119
Sterimol/B4: 6.68782	Sterimol/L: 18.2858

Surface and Volume Properties
Accessible surface: 652.189	Positive charged surface: 440.096	Negative charged surface: 190.655	Volume: 374.5
Hydrophobic surface: 511.138	Hydrophilic surface: 141.051

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02217522
NCID-ZINC00608300