MMsINC Database Search


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MMsINC code: MMs00700886

Type: Neutral
Formula: C₁₈H₂₀N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C(C)C

InChI:

InChI=1/C18H20N2O/c1-4-20-16-8-6-5-7-14(16)15-11-13(9-10-17(15)20)19-18(21)12(2)3/h5-12H,4H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3234 kcal/mol

Physical Properties
Molecular Weight: 280.371 g/mol	logS: -4.35567	SlogP: 4.6753	Reactive groups: 0

Topological Properties
Globularity: 0.0426243	Sterimol/B1: 2.4998	Sterimol/B2: 2.60396	Sterimol/B3: 4.11855
Sterimol/B4: 8.11476	Sterimol/L: 14.8635

Surface and Volume Properties
Accessible surface: 539.183	Positive charged surface: 332.848	Negative charged surface: 194.803	Volume: 292.75
Hydrophobic surface: 444.246	Hydrophilic surface: 94.937

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.