MMsINC Database Search


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MMsINC code: MMs01178619

Type: Ionized
Formula: C₂₀H₂₄N₃O+

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)c1ccccc1)C[NH+](C)C

InChI:

InChI=1/C20H23N3O/c1-21(2)15-20(24)23(17-10-5-4-6-11-17)14-18-13-16-9-7-8-12-19(16)22(18)3/h4-13H,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0381 kcal/mol

Physical Properties
Molecular Weight: 322.432 g/mol	logS: -3.45921	SlogP: 2.4816	Reactive groups: 0

Topological Properties
Globularity: 0.149588	Sterimol/B1: 3.38888	Sterimol/B2: 4.70741	Sterimol/B3: 5.43584
Sterimol/B4: 7.18252	Sterimol/L: 15.2432

Surface and Volume Properties
Accessible surface: 587.457	Positive charged surface: 423.493	Negative charged surface: 159.367	Volume: 343.125
Hydrophobic surface: 506.373	Hydrophilic surface: 81.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01178618
COMGENEX-ZINC06676242