MMsINC Database Search


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MMsINC code: MMs01022695

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC)CCCc1c2c(n(c1)Cc1ccccc1C)cccc2

InChI:

InChI=1/C21H24N2O/c1-16-8-3-4-9-17(16)14-23-15-18(10-7-13-21(24)22-2)19-11-5-6-12-20(19)23/h3-6,8-9,11-12,15H,7,10,13-14H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0839 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.1019	SlogP: 4.33309	Reactive groups: 0

Topological Properties
Globularity: 0.0576701	Sterimol/B1: 2.47621	Sterimol/B2: 3.57727	Sterimol/B3: 3.65081
Sterimol/B4: 9.17905	Sterimol/L: 18.3194

Surface and Volume Properties
Accessible surface: 612.495	Positive charged surface: 409.38	Negative charged surface: 198.807	Volume: 340.75
Hydrophobic surface: 540.933	Hydrophilic surface: 71.562

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.