MMsINC Database Search


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MMsINC code: MMs00854696

Type: Neutral
Formula: C₁₉H₂₃N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CCC1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C19H23N5/c1-13-6-7-17(15(3)9-13)24-19-16(10-22-24)18(20-12-21-19)23-8-4-5-14(2)11-23/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.157 kcal/mol

Physical Properties
Molecular Weight: 321.428 g/mol	logS: -4.88181	SlogP: 3.66864	Reactive groups: 0

Topological Properties
Globularity: 0.0274778	Sterimol/B1: 2.85121	Sterimol/B2: 3.15556	Sterimol/B3: 4.17661
Sterimol/B4: 5.13374	Sterimol/L: 18.2395

Surface and Volume Properties
Accessible surface: 581.903	Positive charged surface: 420.813	Negative charged surface: 157.912	Volume: 326.875
Hydrophobic surface: 492.932	Hydrophilic surface: 88.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.