MMsINC Database Search


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MMsINC code: MMs01180086

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N(Cc1nccn1C)CCCc1ccccc1)c1n(cnc1)C

InChI:

InChI=1/C19H23N5O/c1-22-12-10-21-18(22)14-24(19(25)17-13-20-15-23(17)2)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,10,12-13,15H,6,9,11,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5215 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -2.20526	SlogP: 3.41357	Reactive groups: 0

Topological Properties
Globularity: 0.137575	Sterimol/B1: 2.72142	Sterimol/B2: 3.53712	Sterimol/B3: 4.80744
Sterimol/B4: 8.61821	Sterimol/L: 14.8285

Surface and Volume Properties
Accessible surface: 600.558	Positive charged surface: 450.033	Negative charged surface: 150.526	Volume: 342.75
Hydrophobic surface: 535.148	Hydrophilic surface: 65.41

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.