MMsINC Database Search


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MMsINC code: MMs00921105

Type: Neutral
Formula: C₁₆H₁₉N₅

SMILES:

n1cnc2n(ncc2c1NCCCC)-c1cc(ccc1)C

InChI:

InChI=1/C16H19N5/c1-3-4-8-17-15-14-10-20-21(16(14)19-11-18-15)13-7-5-6-12(2)9-13/h5-7,9-11H,3-4,8H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2862 kcal/mol

Physical Properties
Molecular Weight: 281.363 g/mol	logS: -4.67867	SlogP: 3.33592	Reactive groups: 0

Topological Properties
Globularity: 0.0166983	Sterimol/B1: 2.66069	Sterimol/B2: 3.18908	Sterimol/B3: 3.34496
Sterimol/B4: 5.65406	Sterimol/L: 19.0652

Surface and Volume Properties
Accessible surface: 560.856	Positive charged surface: 401.143	Negative charged surface: 153.737	Volume: 284.75
Hydrophobic surface: 456.346	Hydrophilic surface: 104.51

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.