MMsINC Database Search


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MMsINC code: MMs02803225

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(C)c1ccc(NCc2c3c(n(c2)C)cccc3)cc1

InChI:

InChI=1/C17H18N2O/c1-19-12-13(16-5-3-4-6-17(16)19)11-18-14-7-9-15(20-2)10-8-14/h3-10,12,18H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5288 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.18353	SlogP: 4.4246	Reactive groups: 0

Topological Properties
Globularity: 0.0611683	Sterimol/B1: 2.43291	Sterimol/B2: 3.23983	Sterimol/B3: 3.89653
Sterimol/B4: 7.60593	Sterimol/L: 16.6765

Surface and Volume Properties
Accessible surface: 534.229	Positive charged surface: 362.61	Negative charged surface: 167.156	Volume: 276.625
Hydrophobic surface: 490.532	Hydrophilic surface: 43.697

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.