MMsINC Database Search


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MMsINC code: MMs00996613

Type: Neutral
Formula: C₂₃H₂₉N₃O

SMILES:

O=C(NCCCc1nc2c(n1CCCCC)cccc2)c1cc(ccc1)C

InChI:

InChI=1/C23H29N3O/c1-3-4-7-16-26-21-13-6-5-12-20(21)25-22(26)14-9-15-24-23(27)19-11-8-10-18(2)17-19/h5-6,8,10-13,17H,3-4,7,9,14-16H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9892 kcal/mol

Physical Properties
Molecular Weight: 363.505 g/mol	logS: -5.74102	SlogP: 5.16389	Reactive groups: 0

Topological Properties
Globularity: 0.0822306	Sterimol/B1: 2.03322	Sterimol/B2: 3.89761	Sterimol/B3: 4.72086
Sterimol/B4: 10.8273	Sterimol/L: 19.3851

Surface and Volume Properties
Accessible surface: 705.133	Positive charged surface: 462.814	Negative charged surface: 242.319	Volume: 385.625
Hydrophobic surface: 616.407	Hydrophilic surface: 88.726

Pharmacophoric Properties
Hydrogen bond donors: 1	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.