MMsINC Database Search


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MMsINC code: MMs02303356

Type: Neutral
Formula: C₁₆H₁₉NO

SMILES:

O(C)c1ccc(cc1)C(NC)Cc1ccccc1

InChI:

InChI=1/C16H19NO/c1-17-16(12-13-6-4-3-5-7-13)14-8-10-15(18-2)11-9-14/h3-11,16-17H,12H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.6092 kcal/mol

Physical Properties
Molecular Weight: 241.334 g/mol	logS: -3.00513	SlogP: 3.29387	Reactive groups: 0

Topological Properties
Globularity: 0.0922997	Sterimol/B1: 2.16236	Sterimol/B2: 2.53699	Sterimol/B3: 5.17313
Sterimol/B4: 6.18202	Sterimol/L: 16.2979

Surface and Volume Properties
Accessible surface: 504.179	Positive charged surface: 354.616	Negative charged surface: 149.563	Volume: 260
Hydrophobic surface: 488.234	Hydrophilic surface: 15.945

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02303357
NCID-ZINC01667181