MMsINC Database Search


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MMsINC code: MMs02627471

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NCc1ncccc1)C(CC)c1ccccc1

InChI:

InChI=1/C16H18N2O/c1-2-15(13-8-4-3-5-9-13)16(19)18-12-14-10-6-7-11-17-14/h3-11,15H,2,12H2,1H3,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0336 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.97215	SlogP: 3.158	Reactive groups: 0

Topological Properties
Globularity: 0.0918678	Sterimol/B1: 2.44218	Sterimol/B2: 3.42358	Sterimol/B3: 4.12499
Sterimol/B4: 6.40824	Sterimol/L: 16.0685

Surface and Volume Properties
Accessible surface: 518.66	Positive charged surface: 340.973	Negative charged surface: 177.687	Volume: 264.625
Hydrophobic surface: 447.385	Hydrophilic surface: 71.275

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: no related molecules available.