MMsINC Database Search


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MMsINC code: MMs01181438

Type: Ionized
Formula: C₂₅H₃₁N₂O₄+

SMILES:

O1CC[NH+](CC1)CCN(C(=O)C1CCc2c(C1)cccc2)Cc1c2OCOc2ccc1

InChI:

InChI=1/C25H30N2O4/c28-25(21-9-8-19-4-1-2-5-20(19)16-21)27(11-10-26-12-14-29-15-13-26)17-22-6-3-7-23-24(22)31-18-30-23/h1-7,21H,8-18H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9399 kcal/mol

Physical Properties
Molecular Weight: 423.533 g/mol	logS: -3.83004	SlogP: 1.73044	Reactive groups: 0

Topological Properties
Globularity: 0.0915458	Sterimol/B1: 3.22271	Sterimol/B2: 4.24986	Sterimol/B3: 5.23959
Sterimol/B4: 8.22247	Sterimol/L: 16.7329

Surface and Volume Properties
Accessible surface: 681.084	Positive charged surface: 500.016	Negative charged surface: 181.068	Volume: 423.125
Hydrophobic surface: 588.175	Hydrophilic surface: 92.909

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01181437
COMGENEX-ZINC06683275