MMsINC Database Search


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MMsINC code: MMs01796331

Type: Ionized
Formula: C₂₀H₂₆N₃O₃+

SMILES:

O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)C[NH+]1CCCCC1)C

InChI:

InChI=1/C20H25N3O3/c1-26-20(25)18-11-15-14-7-3-4-8-16(14)21-17(15)12-23(18)19(24)13-22-9-5-2-6-10-22/h3-4,7-8,18,21H,2,5-6,9-13H2,1H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1197 kcal/mol

Physical Properties
Molecular Weight: 356.446 g/mol	logS: -3.08753	SlogP: 0.92937	Reactive groups: 0

Topological Properties
Globularity: 0.0752881	Sterimol/B1: 2.38322	Sterimol/B2: 3.80704	Sterimol/B3: 3.87237
Sterimol/B4: 9.07006	Sterimol/L: 17.2249

Surface and Volume Properties
Accessible surface: 621.083	Positive charged surface: 463.005	Negative charged surface: 152.984	Volume: 350.75
Hydrophobic surface: 518.09	Hydrophilic surface: 102.993

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01796330
IBS-ZINC02153384