MMsINC Database Search


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MMsINC code: MMs00383416

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(C(C)C)C(=O)c2c3c1ccc(N1CCCCC1)c3ccc2

InChI:

InChI=1/C20H22N2O2/c1-13(2)22-19(23)15-8-6-7-14-17(21-11-4-3-5-12-21)10-9-16(18(14)15)20(22)24/h6-10,13H,3-5,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.209 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.14859	SlogP: 3.8345	Reactive groups: 0

Topological Properties
Globularity: 0.0651885	Sterimol/B1: 2.38112	Sterimol/B2: 4.25536	Sterimol/B3: 4.87152
Sterimol/B4: 5.83667	Sterimol/L: 16.3933

Surface and Volume Properties
Accessible surface: 559.11	Positive charged surface: 371.675	Negative charged surface: 178.279	Volume: 318.375
Hydrophobic surface: 457.438	Hydrophilic surface: 101.672

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: no related molecules available.