MMsINC Database Search


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MMsINC code: MMs01611181

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCC1

InChI:

InChI=1/C20H18N2O2/c1-24-15-9-7-14(8-10-15)19-13-17(20(23)22-11-4-12-22)16-5-2-3-6-18(16)21-19/h2-3,5-10,13H,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.069 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -4.80973	SlogP: 3.7563	Reactive groups: 0

Topological Properties
Globularity: 0.0251063	Sterimol/B1: 2.66814	Sterimol/B2: 3.41562	Sterimol/B3: 6.11809
Sterimol/B4: 6.74778	Sterimol/L: 15.9857

Surface and Volume Properties
Accessible surface: 576.453	Positive charged surface: 268.116	Negative charged surface: 174.401	Volume: 312.875
Hydrophobic surface: 494.69	Hydrophilic surface: 81.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.