MMsINC Database Search


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MMsINC code: MMs01296104

Type: Neutral
Formula: C₁₇H₂₀N₂O

SMILES:

O=C(Nc1ccccc1)NCc1c(cc(cc1C)C)C

InChI:

InChI=1/C17H20N2O/c1-12-9-13(2)16(14(3)10-12)11-18-17(20)19-15-7-5-4-6-8-15/h4-10H,11H2,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6428 kcal/mol

Physical Properties
Molecular Weight: 268.36 g/mol	logS: -4.61785	SlogP: 4.19996	Reactive groups: 0

Topological Properties
Globularity: 0.0628753	Sterimol/B1: 2.55506	Sterimol/B2: 4.11967	Sterimol/B3: 4.32575
Sterimol/B4: 5.17378	Sterimol/L: 17.3768

Surface and Volume Properties
Accessible surface: 539.165	Positive charged surface: 329.546	Negative charged surface: 209.619	Volume: 281.25
Hydrophobic surface: 477.31	Hydrophilic surface: 61.855

Pharmacophoric Properties
Hydrogen bond donors: 2	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.