MMsINC Database Search


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MMsINC code: MMs02810661

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O(Cc1nc2c(n1C(CC)C)cccc2)c1ccccc1

InChI:

InChI=1/C18H20N2O/c1-3-14(2)20-17-12-8-7-11-16(17)19-18(20)13-21-15-9-5-4-6-10-15/h4-12,14H,3,13H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7496 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.20488	SlogP: 4.9482	Reactive groups: 0

Topological Properties
Globularity: 0.136538	Sterimol/B1: 1.99044	Sterimol/B2: 2.30408	Sterimol/B3: 5.60631
Sterimol/B4: 7.67786	Sterimol/L: 15.7282

Surface and Volume Properties
Accessible surface: 544.714	Positive charged surface: 320.748	Negative charged surface: 223.965	Volume: 293.75
Hydrophobic surface: 474.552	Hydrophilic surface: 70.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.