MMsINC Database Search


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MMsINC code: MMs00704294

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)C)N1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N2O/c1-16-7-9-19(10-8-16)21-20(23)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,18H,11-15H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.066 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.56765	SlogP: 4.48159	Reactive groups: 0

Topological Properties
Globularity: 0.0325439	Sterimol/B1: 3.26736	Sterimol/B2: 3.4609	Sterimol/B3: 4.0907
Sterimol/B4: 5.36406	Sterimol/L: 18.5825

Surface and Volume Properties
Accessible surface: 587.046	Positive charged surface: 386.805	Negative charged surface: 200.241	Volume: 323.75
Hydrophobic surface: 552.911	Hydrophilic surface: 34.135

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.