MMsINC Database Search


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MMsINC code: MMs01015039

Type: Neutral
Formula: C₂₃H₂₅N₃O₂

SMILES:

O=C1N2C(=Nc3c1ccc(c3)C(=O)N(C)c1ccccc1CC)CCCCC2

InChI:

InChI=1/C23H25N3O2/c1-3-16-9-6-7-10-20(16)25(2)22(27)17-12-13-18-19(15-17)24-21-11-5-4-8-14-26(21)23(18)28/h6-7,9-10,12-13,15H,3-5,8,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.391 kcal/mol

Physical Properties
Molecular Weight: 375.472 g/mol	logS: -5.26122	SlogP: 4.58537	Reactive groups: 0

Topological Properties
Globularity: 0.0571807	Sterimol/B1: 2.10123	Sterimol/B2: 3.04566	Sterimol/B3: 4.44558
Sterimol/B4: 7.94396	Sterimol/L: 18.1413

Surface and Volume Properties
Accessible surface: 631.285	Positive charged surface: 414.058	Negative charged surface: 217.227	Volume: 371.125
Hydrophobic surface: 536.909	Hydrophilic surface: 94.376

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

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Ions/Tautomers related molecules: no related molecules available.