MMsINC Database Search


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MMsINC code: MMs01744909

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(ncc2c1NC1CCCCC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H23N5/c1-14-7-9-15(10-8-14)12-24-19-17(11-22-24)18(20-13-21-19)23-16-5-3-2-4-6-16/h7-11,13,16H,2-6,12H2,1H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1418 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -5.04965	SlogP: 4.19402	Reactive groups: 0

Topological Properties
Globularity: 0.079582	Sterimol/B1: 2.25306	Sterimol/B2: 4.25817	Sterimol/B3: 4.63856
Sterimol/B4: 6.748	Sterimol/L: 18.3105

Surface and Volume Properties
Accessible surface: 612.227	Positive charged surface: 452.189	Negative charged surface: 154.068	Volume: 329.125
Hydrophobic surface: 531.487	Hydrophilic surface: 80.74

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.