MMsINC Database Search


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MMsINC code: MMs01059948

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NCC)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C15H20N2O/c1-5-16-15(18)12-7-8-14-13(9-12)10(3)11(4)17(14)6-2/h7-9H,5-6H2,1-4H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9582 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.8432	SlogP: 3.29414	Reactive groups: 0

Topological Properties
Globularity: 0.0283233	Sterimol/B1: 2.72369	Sterimol/B2: 2.91668	Sterimol/B3: 4.24094
Sterimol/B4: 5.71743	Sterimol/L: 15.3367

Surface and Volume Properties
Accessible surface: 504.488	Positive charged surface: 330.182	Negative charged surface: 168.049	Volume: 261.25
Hydrophobic surface: 411.979	Hydrophilic surface: 92.509

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.