MMsINC Database Search


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MMsINC code: MMs02798376

Type: Neutral
Formula: C₁₈H₂₀N₂O₂

SMILES:

OC1(CCN(CC1)C(=O)Cc1cccnc1)c1ccccc1

InChI:

InChI=1/C18H20N2O2/c21-17(13-15-5-4-10-19-14-15)20-11-8-18(22,9-12-20)16-6-2-1-3-7-16/h1-7,10,14,22H,8-9,11-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8088 kcal/mol

Physical Properties
Molecular Weight: 296.37 g/mol	logS: -2.34609	SlogP: 2.44577	Reactive groups: 0

Topological Properties
Globularity: 0.0683403	Sterimol/B1: 2.81015	Sterimol/B2: 3.25514	Sterimol/B3: 4.46796
Sterimol/B4: 5.16482	Sterimol/L: 17.3188

Surface and Volume Properties
Accessible surface: 537.948	Positive charged surface: 365.563	Negative charged surface: 172.385	Volume: 294.75
Hydrophobic surface: 469.898	Hydrophilic surface: 68.05

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.