MMsINC Database Search


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MMsINC code: MMs00341007

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CCC)c1cc(ccc1)C(=O)NCCNC(=O)c1cccnc1

InChI:

InChI=1/C18H21N3O3/c1-2-11-24-16-7-3-5-14(12-16)17(22)20-9-10-21-18(23)15-6-4-8-19-13-15/h3-8,12-13H,2,9-11H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9781 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.7927	SlogP: 2.0302	Reactive groups: 0

Topological Properties
Globularity: 0.00485943	Sterimol/B1: 2.37603	Sterimol/B2: 2.37612	Sterimol/B3: 3.3548
Sterimol/B4: 5.03494	Sterimol/L: 23.03

Surface and Volume Properties
Accessible surface: 639.427	Positive charged surface: 435.098	Negative charged surface: 204.329	Volume: 324.75
Hydrophobic surface: 504.916	Hydrophilic surface: 134.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.