MMsINC Database Search


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MMsINC code: MMs02342041

Type: Neutral
Formula: C₁₉H₂₄N₂O

SMILES:

OC(Cc1ccccc1)CN1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H24N2O/c22-19(15-17-7-3-1-4-8-17)16-20-11-13-21(14-12-20)18-9-5-2-6-10-18/h1-10,19,22H,11-16H2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.15 kcal/mol

Physical Properties
Molecular Weight: 296.414 g/mol	logS: -2.98585	SlogP: 2.41217	Reactive groups: 0

Topological Properties
Globularity: 0.0614842	Sterimol/B1: 2.86274	Sterimol/B2: 3.16326	Sterimol/B3: 4.18247
Sterimol/B4: 5.99362	Sterimol/L: 17.9259

Surface and Volume Properties
Accessible surface: 571.054	Positive charged surface: 383.495	Negative charged surface: 187.559	Volume: 313.875
Hydrophobic surface: 525.919	Hydrophilic surface: 45.135

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

MMs02342042
NCID-ZINC01716420