MMsINC Database Search


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MMsINC code: MMs01022654

Type: Neutral
Formula: C₂₄H₂₈N₂O

SMILES:

O=C(N1CCCC1)CCCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C24H28N2O/c1-19-11-13-20(14-12-19)17-26-18-21(22-8-2-3-9-23(22)26)7-6-10-24(27)25-15-4-5-16-25/h2-3,8-9,11-14,18H,4-7,10,15-17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0228 kcal/mol

Physical Properties
Molecular Weight: 360.501 g/mol	logS: -4.54829	SlogP: 5.20949	Reactive groups: 0

Topological Properties
Globularity: 0.049431	Sterimol/B1: 2.17533	Sterimol/B2: 2.88726	Sterimol/B3: 5.4381
Sterimol/B4: 8.2093	Sterimol/L: 20.6082

Surface and Volume Properties
Accessible surface: 687.404	Positive charged surface: 465.535	Negative charged surface: 217.052	Volume: 384.875
Hydrophobic surface: 634.483	Hydrophilic surface: 52.921

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.