MMsINC Database Search


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MMsINC code: MMs01276577

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O1CCN(CC1)c1ccc(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C18H21N3O2/c1-14-2-4-15(5-3-14)19-18(22)20-16-6-8-17(9-7-16)21-10-12-23-13-11-21/h2-9H,10-13H2,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.117 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.94486	SlogP: 3.47562	Reactive groups: 0

Topological Properties
Globularity: 0.0206894	Sterimol/B1: 2.78355	Sterimol/B2: 2.87247	Sterimol/B3: 2.8959
Sterimol/B4: 6.31434	Sterimol/L: 18.9887

Surface and Volume Properties
Accessible surface: 582.766	Positive charged surface: 408.803	Negative charged surface: 173.963	Volume: 305.75
Hydrophobic surface: 497.35	Hydrophilic surface: 85.416

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.