MMsINC Database Search


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MMsINC code: MMs01047565

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C(NC1CCCCCC1)CCc1c2c(n(c1)CC)cccc2

InChI:

InChI=1/C20H28N2O/c1-2-22-15-16(18-11-7-8-12-19(18)22)13-14-20(23)21-17-9-5-3-4-6-10-17/h7-8,11-12,15,17H,2-6,9-10,13-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9085 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -3.97188	SlogP: 4.69917	Reactive groups: 0

Topological Properties
Globularity: 0.0455233	Sterimol/B1: 2.36376	Sterimol/B2: 2.80689	Sterimol/B3: 4.40349
Sterimol/B4: 7.64769	Sterimol/L: 18.1027

Surface and Volume Properties
Accessible surface: 607.234	Positive charged surface: 431.429	Negative charged surface: 170.988	Volume: 334.875
Hydrophobic surface: 537.322	Hydrophilic surface: 69.912

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.