MMsINC Database Search


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MMsINC code: MMs00096654

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N1CCN(CC1)Cc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C19H22N2O/c1-16-6-5-7-17(14-16)15-20-10-12-21(13-11-20)19(22)18-8-3-2-4-9-18/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.814 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.71357	SlogP: 3.21942	Reactive groups: 0

Topological Properties
Globularity: 0.0910059	Sterimol/B1: 2.19617	Sterimol/B2: 2.50178	Sterimol/B3: 4.4529
Sterimol/B4: 8.13475	Sterimol/L: 14.6656

Surface and Volume Properties
Accessible surface: 563.513	Positive charged surface: 372.175	Negative charged surface: 191.339	Volume: 306.75
Hydrophobic surface: 523.696	Hydrophilic surface: 39.817

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

MMs00096655
ASINEX-ZINC00239155