MMsINC Database Search


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MMsINC code: MMs00343200

Type: Ionized
Formula: C₁₂H₂₄N₃O₂+

SMILES:

O=C(NCC1[NH+](CCC1)CC)C(=O)NC(C)C

InChI:

InChI=1/C12H23N3O2/c1-4-15-7-5-6-10(15)8-13-11(16)12(17)14-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)(H,14,17)/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5354 kcal/mol

Physical Properties
Molecular Weight: 242.343 g/mol	logS: -1.34319	SlogP: -1.3056	Reactive groups: 0

Topological Properties
Globularity: 0.0588759	Sterimol/B1: 2.46828	Sterimol/B2: 3.32417	Sterimol/B3: 3.74605
Sterimol/B4: 5.76385	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 514.397	Positive charged surface: 394.207	Negative charged surface: 120.19	Volume: 257.625
Hydrophobic surface: 350.913	Hydrophilic surface: 163.484

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00343199
ASINEX-ZINC04497870