MMsINC Database Search


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MMsINC code: MMs00974227

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(Cc2c1c(ccc2)C(=O)Nc1cc(cc(c1)C)C)CCC

InChI:

InChI=1/C20H22N2O2/c1-4-8-22-12-15-6-5-7-17(18(15)20(22)24)19(23)21-16-10-13(2)9-14(3)11-16/h5-7,9-11H,4,8,12H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2525 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.99423	SlogP: 4.18794	Reactive groups: 0

Topological Properties
Globularity: 0.0566819	Sterimol/B1: 2.32913	Sterimol/B2: 2.79104	Sterimol/B3: 5.04065
Sterimol/B4: 9.38248	Sterimol/L: 16.9029

Surface and Volume Properties
Accessible surface: 608.369	Positive charged surface: 403.374	Negative charged surface: 204.995	Volume: 327
Hydrophobic surface: 526.628	Hydrophilic surface: 81.741

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: no related molecules available.