MMsINC Database Search


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MMsINC code: MMs01135826

Type: Neutral
Formula: C₂₃H₂₉N₃O₂

SMILES:

O(C)c1ccc(OC)cc1-c1nc2n(c1NC1CCCCC1)C(=CC(=C2)C)C

InChI:

InChI=1/C23H29N3O2/c1-15-12-16(2)26-21(13-15)25-22(23(26)24-17-8-6-5-7-9-17)19-14-18(27-3)10-11-20(19)28-4/h10-14,17,24H,5-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.501 kcal/mol

Physical Properties
Molecular Weight: 379.504 g/mol	logS: -5.32708	SlogP: 5.5896	Reactive groups: 0

Topological Properties
Globularity: 0.094234	Sterimol/B1: 3.69074	Sterimol/B2: 3.83269	Sterimol/B3: 5.45092
Sterimol/B4: 8.77667	Sterimol/L: 16.0107

Surface and Volume Properties
Accessible surface: 652.438	Positive charged surface: 488.106	Negative charged surface: 164.333	Volume: 383.125
Hydrophobic surface: 629.776	Hydrophilic surface: 22.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.