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MMsINC code: MMs03678497

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

Oc1ccc(cc1)CN1Cc2c(CC1C(=O)N1CCCC1)cccc2

InChI:

InChI=1/C21H24N2O2/c24-19-9-7-16(8-10-19)14-23-15-18-6-2-1-5-17(18)13-20(23)21(25)22-11-3-4-12-22/h1-2,5-10,20,24H,3-4,11-15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2205 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -3.46511	SlogP: 3.47427	Reactive groups: 0

Topological Properties
Globularity: 0.119766	Sterimol/B1: 2.48767	Sterimol/B2: 2.99771	Sterimol/B3: 4.14837
Sterimol/B4: 10.0832	Sterimol/L: 15.1437

Surface and Volume Properties
Accessible surface: 604.522	Positive charged surface: 403.951	Negative charged surface: 200.571	Volume: 336.625
Hydrophobic surface: 530.917	Hydrophilic surface: 73.605

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03678498
PUBCHEM-ZINC06344977