MMsINC Database Search


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MMsINC code: MMs00422760

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NCCCNC(=O)c1ccc(nc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.093 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.77888	SlogP: 1.94852	Reactive groups: 0

Topological Properties
Globularity: 0.00513076	Sterimol/B1: 2.3781	Sterimol/B2: 2.51223	Sterimol/B3: 2.52988
Sterimol/B4: 6.25936	Sterimol/L: 22.6439

Surface and Volume Properties
Accessible surface: 635.096	Positive charged surface: 436.043	Negative charged surface: 199.053	Volume: 319.875
Hydrophobic surface: 524.567	Hydrophilic surface: 110.529

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.