MMsINC Database Search


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MMsINC code: MMs00842591

Type: Neutral
Formula: C₂₀H₂₈N₂O

SMILES:

O=C(NC1CCCCCCC1)CCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C20H28N2O/c1-22-15-16(18-11-7-8-12-19(18)22)13-14-20(23)21-17-9-5-3-2-4-6-10-17/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)=91.4271 kcal/mol

Physical Properties
Molecular Weight: 312.457 g/mol	logS: -4.15989	SlogP: 4.69917	Reactive groups: 0

Topological Properties
Globularity: 0.0466788	Sterimol/B1: 2.31513	Sterimol/B2: 3.4683	Sterimol/B3: 3.73207
Sterimol/B4: 7.65949	Sterimol/L: 17.0645

Surface and Volume Properties
Accessible surface: 605.105	Positive charged surface: 435.136	Negative charged surface: 165.218	Volume: 333.125
Hydrophobic surface: 552.487	Hydrophilic surface: 52.618

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.