MMsINC Database Search


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MMsINC code: MMs01179789

Type: Neutral
Formula: C₂₅H₂₈N₂O

SMILES:

O=C(N(Cc1ccccc1C)CC1CCCCC1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C25H28N2O/c1-19-9-5-6-13-22(19)18-27(17-20-10-3-2-4-11-20)25(28)24-16-15-21-12-7-8-14-23(21)26-24/h5-9,12-16,20H,2-4,10-11,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.715 kcal/mol

Physical Properties
Molecular Weight: 372.512 g/mol	logS: -6.58267	SlogP: 6.03232	Reactive groups: 0

Topological Properties
Globularity: 0.180858	Sterimol/B1: 2.81189	Sterimol/B2: 4.88587	Sterimol/B3: 6.10446
Sterimol/B4: 6.83883	Sterimol/L: 16.0612

Surface and Volume Properties
Accessible surface: 638.199	Positive charged surface: 399.9	Negative charged surface: 232.887	Volume: 388.75
Hydrophobic surface: 604.893	Hydrophilic surface: 33.306

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.