MMsINC Database Search


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MMsINC code: MMs00098718

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(NC1CCN(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O/c22-19(17-9-5-2-6-10-17)20-18-11-13-21(14-12-18)15-16-7-3-1-4-8-16/h1-10,18H,11-15H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2486 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.74918	SlogP: 3.3474	Reactive groups: 0

Topological Properties
Globularity: 0.0824856	Sterimol/B1: 2.4761	Sterimol/B2: 3.22585	Sterimol/B3: 4.55816
Sterimol/B4: 6.52834	Sterimol/L: 17.3356

Surface and Volume Properties
Accessible surface: 572.232	Positive charged surface: 366.317	Negative charged surface: 205.915	Volume: 306.5
Hydrophobic surface: 530.049	Hydrophilic surface: 42.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00098719
ASINEX-ZINC00247186