MMsINC Database Search


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MMsINC code: MMs03806703

Type: Ionized
Formula: C₁₃H₂₄N₃O₂+

SMILES:

[O-]C(C[NH+](Cc1ccccc1)CC([O-])C[NH3+])C[NH3+]

InChI:

InChI=1/C13H21N3O2/c14-6-12(17)9-16(10-13(18)7-15)8-11-4-2-1-3-5-11/h1-5,12-13H,6-10,14-15H2/q-2/p+3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.4386 kcal/mol

Physical Properties
Molecular Weight: 254.354 g/mol	logS: -0.30384	SlogP: -2.5801	Reactive groups: 0

Topological Properties
Globularity: 0.197973	Sterimol/B1: 2.18852	Sterimol/B2: 3.35055	Sterimol/B3: 4.57508
Sterimol/B4: 8.22036	Sterimol/L: 13.3681

Surface and Volume Properties
Accessible surface: 515.091	Positive charged surface: 406.468	Negative charged surface: 108.623	Volume: 266.5
Hydrophobic surface: 328.686	Hydrophilic surface: 186.405

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 3
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03806702
PUBCHEM-ZINC06579725