MMsINC Database Search


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MMsINC code: MMs00140049

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O(CCn1c2cc(C)c(cc2nc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8126 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.49115	SlogP: 3.99854	Reactive groups: 0

Topological Properties
Globularity: 0.0835697	Sterimol/B1: 3.40701	Sterimol/B2: 3.53569	Sterimol/B3: 4.2077
Sterimol/B4: 6.34028	Sterimol/L: 16.0789

Surface and Volume Properties
Accessible surface: 533.228	Positive charged surface: 335.014	Negative charged surface: 198.214	Volume: 275.375
Hydrophobic surface: 497.714	Hydrophilic surface: 35.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.