MMsINC Database Search


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MMsINC code: MMs00813998

Type: Ionized
Formula: C₁₆H₂₆N₃O₃+

SMILES:

O(Cc1ccccc1)CC(O)C[NH+]1CCC(CC1)C(=O)NN

InChI:

InChI=1/C16H25N3O3/c17-18-16(21)14-6-8-19(9-7-14)10-15(20)12-22-11-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12,17H2,(H,18,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7013 kcal/mol

Physical Properties
Molecular Weight: 308.402 g/mol	logS: -1.73939	SlogP: -0.8847	Reactive groups: 0

Topological Properties
Globularity: 0.0543263	Sterimol/B1: 2.31222	Sterimol/B2: 3.2515	Sterimol/B3: 3.95926
Sterimol/B4: 5.7984	Sterimol/L: 19.3523

Surface and Volume Properties
Accessible surface: 604.086	Positive charged surface: 442.031	Negative charged surface: 162.054	Volume: 313.375
Hydrophobic surface: 425.14	Hydrophilic surface: 178.946

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00813997
CHEMBRIDGE-ZINC04952021