MMsINC Database Search


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MMsINC code: MMs02253512

Type: Neutral
Formula: C₂₁H₂₃NO₂

SMILES:

O1c2c(ccc(NCCCC)c2)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C21H23NO2/c1-3-4-12-22-17-10-11-18-15(2)19(21(23)24-20(18)14-17)13-16-8-6-5-7-9-16/h5-11,14,22H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7305 kcal/mol

Physical Properties
Molecular Weight: 321.42 g/mol	logS: -5.78102	SlogP: 4.83377	Reactive groups: 0

Topological Properties
Globularity: 0.0585479	Sterimol/B1: 3.92647	Sterimol/B2: 4.17475	Sterimol/B3: 4.33924
Sterimol/B4: 4.3838	Sterimol/L: 18.9876

Surface and Volume Properties
Accessible surface: 598.981	Positive charged surface: 382.382	Negative charged surface: 216.6	Volume: 334
Hydrophobic surface: 511.176	Hydrophilic surface: 87.805

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