MMsINC Database Search


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MMsINC code: MMs01030414

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCc1ccccc1)CC

InChI:

InChI=1/C20H22N2O2/c1-2-22-18-11-7-6-10-16(18)17(19(22)20(23)24)14-21-13-12-15-8-4-3-5-9-15/h3-11,21H,2,12-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7669 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -3.58819	SlogP: 4.22447	Reactive groups: 0

Topological Properties
Globularity: 0.0298487	Sterimol/B1: 2.58212	Sterimol/B2: 3.63585	Sterimol/B3: 3.85933
Sterimol/B4: 7.80069	Sterimol/L: 17.5745

Surface and Volume Properties
Accessible surface: 601.267	Positive charged surface: 380.96	Negative charged surface: 215.934	Volume: 329.125
Hydrophobic surface: 486.256	Hydrophilic surface: 115.011

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