MMsINC Database Search


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MMsINC code: MMs01084353

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

O=C(NN(Cc1ccccc1)CCC(=O)C)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c1-15(21)12-13-20(14-16-8-4-2-5-9-16)19-18(22)17-10-6-3-7-11-17/h2-11H,12-14H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2251 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -3.29241	SlogP: 3.0791	Reactive groups: 1

Topological Properties
Globularity: 0.166523	Sterimol/B1: 3.20296	Sterimol/B2: 4.37743	Sterimol/B3: 5.35754
Sterimol/B4: 7.07421	Sterimol/L: 14.5456

Surface and Volume Properties
Accessible surface: 567.222	Positive charged surface: 338.937	Negative charged surface: 228.285	Volume: 302.5
Hydrophobic surface: 503.759	Hydrophilic surface: 63.463

Pharmacophoric Properties
Hydrogen bond donors: 1	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.