MMsINC Database Search


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MMsINC code: MMs02217522

Type: Ionized
Formula: C₂₃H₂₉N₃O+2

SMILES:

Oc1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)CC[NH+](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+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.979 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -4.81118	SlogP: 3.27534	Reactive groups: 0

Topological Properties
Globularity: 0.0345795	Sterimol/B1: 2.43649	Sterimol/B2: 4.29149	Sterimol/B3: 4.67253
Sterimol/B4: 6.87683	Sterimol/L: 18.6333

Surface and Volume Properties
Accessible surface: 659.654	Positive charged surface: 450.077	Negative charged surface: 189.315	Volume: 384.875
Hydrophobic surface: 510.558	Hydrophilic surface: 149.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs02217521
NCID-ZINC00608300