MMsINC Database Search


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MMsINC code: MMs01391908

Type: Ionized
Formula: C₂₄H₂₈N₃O₂+

SMILES:

O(CC(O)C[NH+]1CCN(CC1)c1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H27N3O2/c28-22(18-26-14-16-27(17-15-26)24-8-4-5-13-25-24)19-29-23-11-9-21(10-12-23)20-6-2-1-3-7-20/h1-13,22,28H,14-19H2/p+1/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.104 kcal/mol

Physical Properties
Molecular Weight: 390.507 g/mol	logS: -4.45631	SlogP: 1.8934	Reactive groups: 0

Topological Properties
Globularity: 0.0286771	Sterimol/B1: 3.19014	Sterimol/B2: 3.75938	Sterimol/B3: 3.76526
Sterimol/B4: 4.35976	Sterimol/L: 24.9382

Surface and Volume Properties
Accessible surface: 723.543	Positive charged surface: 510.181	Negative charged surface: 208.791	Volume: 401.875
Hydrophobic surface: 647.812	Hydrophilic surface: 75.731

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

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:

MMs01391907
ENAMINE-ZINC03354710