MMsINC Database Search


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MMsINC code: MMs01603402

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC)c1ccccc1C(=O)NCC(=O)N(Cc1cccnc1)C

InChI:

InChI=1/C18H21N3O3/c1-3-24-16-9-5-4-8-15(16)18(23)20-12-17(22)21(2)13-14-7-6-10-19-11-14/h4-11H,3,12-13H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5294 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.48494	SlogP: 2.1351	Reactive groups: 0

Topological Properties
Globularity: 0.0597232	Sterimol/B1: 2.00784	Sterimol/B2: 3.70709	Sterimol/B3: 4.3469
Sterimol/B4: 8.36166	Sterimol/L: 17.0691

Surface and Volume Properties
Accessible surface: 613.343	Positive charged surface: 438.873	Negative charged surface: 174.47	Volume: 322.375
Hydrophobic surface: 501.767	Hydrophilic surface: 111.576

Pharmacophoric Properties
Hydrogen bond donors: 1	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.