MMsINC Database Search


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MMsINC code: MMs01370522

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(Nc1ccc(cc1)CC)C(N1CCc2c(C1)cccc2)C

InChI:

InChI=1/C20H24N2O/c1-3-16-8-10-19(11-9-16)21-20(23)15(2)22-13-12-17-6-4-5-7-18(17)14-22/h4-11,15H,3,12-14H2,1-2H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.212 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.75298	SlogP: 3.90064	Reactive groups: 0

Topological Properties
Globularity: 0.0649896	Sterimol/B1: 3.06404	Sterimol/B2: 4.14006	Sterimol/B3: 4.39036
Sterimol/B4: 5.59489	Sterimol/L: 17.8694

Surface and Volume Properties
Accessible surface: 589.5	Positive charged surface: 381.917	Negative charged surface: 207.582	Volume: 321
Hydrophobic surface: 514.214	Hydrophilic surface: 75.286

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

MMs01370523
ENAMINE-ZINC03321697