MMsINC Database Search


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MMsINC code: MMs00314819

Type: Ionized
Formula: C₁₈H₂₄N₃O₃+

SMILES:

O=C1N(C(=O)CC1[NH+]1CC(CCC1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H23N3O3/c1-12-4-3-9-20(11-12)16-10-17(23)21(18(16)24)15-7-5-14(6-8-15)19-13(2)22/h5-8,12,16H,3-4,9-11H2,1-2H3,(H,19,22)/p+1/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9344 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -2.93792	SlogP: 0.5917	Reactive groups: 0

Topological Properties
Globularity: 0.0604684	Sterimol/B1: 2.35148	Sterimol/B2: 2.65714	Sterimol/B3: 5.35224
Sterimol/B4: 7.26178	Sterimol/L: 17.8557

Surface and Volume Properties
Accessible surface: 593.727	Positive charged surface: 396.646	Negative charged surface: 197.081	Volume: 325.5
Hydrophobic surface: 447.109	Hydrophilic surface: 146.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00314818
ASINEX-ZINC04170796