MMsINC Database Search


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MMsINC code: MMs01025020

Type: Neutral
Formula: C₂₀H₂₈N₂O₂

SMILES:

OC(=O)c1n(c2c(ccc(c2)C)c1CNC1CCCCCCC1)C

InChI:

InChI=1/C20H28N2O2/c1-14-10-11-16-17(19(20(23)24)22(2)18(16)12-14)13-21-15-8-6-4-3-5-7-9-15/h10-12,15,21H,3-9,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0612 kcal/mol

Physical Properties
Molecular Weight: 328.456 g/mol	logS: -4.40711	SlogP: 5.01302	Reactive groups: 0

Topological Properties
Globularity: 0.0544161	Sterimol/B1: 2.47506	Sterimol/B2: 3.32009	Sterimol/B3: 3.70514
Sterimol/B4: 8.93851	Sterimol/L: 15.829

Surface and Volume Properties
Accessible surface: 589.572	Positive charged surface: 419.875	Negative charged surface: 165.772	Volume: 337
Hydrophobic surface: 493.28	Hydrophilic surface: 96.292

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.