MMsINC Database Search


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MMsINC code: MMs01721433

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(N1CCN(CC1)Cc1ccccc1)c1cccc(C)c1C

InChI:

InChI=1/C20H24N2O/c1-16-7-6-10-19(17(16)2)20(23)22-13-11-21(12-14-22)15-18-8-4-3-5-9-18/h3-10H,11-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.332 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.18749	SlogP: 3.52784	Reactive groups: 0

Topological Properties
Globularity: 0.106398	Sterimol/B1: 2.37277	Sterimol/B2: 3.59421	Sterimol/B3: 5.30905
Sterimol/B4: 6.14727	Sterimol/L: 16.0096

Surface and Volume Properties
Accessible surface: 575.417	Positive charged surface: 379.906	Negative charged surface: 195.511	Volume: 325.25
Hydrophobic surface: 542.99	Hydrophilic surface: 32.427

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

MMs01721434
ENAMINE-ZINC07058816