MMsINC Database Search


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MMsINC code: MMs00087710

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

O=C(Nc1c(cc(cc1C)C)C)C1N(CCC1)c1ccccc1

InChI:

InChI=1/C20H24N2O/c1-14-12-15(2)19(16(3)13-14)21-20(23)18-10-7-11-22(18)17-8-5-4-6-9-17/h4-6,8-9,12-13,18H,7,10-11H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.449 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -4.65596	SlogP: 4.21936	Reactive groups: 0

Topological Properties
Globularity: 0.0661246	Sterimol/B1: 2.94684	Sterimol/B2: 3.65781	Sterimol/B3: 3.98737
Sterimol/B4: 6.41085	Sterimol/L: 16.4281

Surface and Volume Properties
Accessible surface: 569.584	Positive charged surface: 357.256	Negative charged surface: 212.328	Volume: 322.5
Hydrophobic surface: 539.164	Hydrophilic surface: 30.42

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