MMsINC Database Search


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MMsINC code: MMs00250226

Type: Ionized
Formula: C₂₃H₃₀N₅O+

SMILES:

O=C(Nc1cccc(C)c1C)C[NH+]1CCN(CC1)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C23H29N5O/c1-4-28-21-11-6-5-9-20(21)25-23(28)27-14-12-26(13-15-27)16-22(29)24-19-10-7-8-17(2)18(19)3/h5-11H,4,12-16H2,1-3H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.275 kcal/mol

Physical Properties
Molecular Weight: 392.527 g/mol	logS: -5.20811	SlogP: 2.28304	Reactive groups: 0

Topological Properties
Globularity: 0.0512698	Sterimol/B1: 2.37348	Sterimol/B2: 4.28257	Sterimol/B3: 4.51712
Sterimol/B4: 7.38	Sterimol/L: 21.9818

Surface and Volume Properties
Accessible surface: 701.876	Positive charged surface: 486.561	Negative charged surface: 215.315	Volume: 407.125
Hydrophobic surface: 598.154	Hydrophilic surface: 103.722

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

MMs00250225
ASINEX-ZINC01370912