MMsINC Database Search


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MMsINC code: MMs00998427

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(ncc2c1NCCCC)-c1ccc(cc1C)C

InChI:

InChI=1/C17H21N5/c1-4-5-8-18-16-14-10-21-22(17(14)20-11-19-16)15-7-6-12(2)9-13(15)3/h6-7,9-11H,4-5,8H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5284 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.83914	SlogP: 3.64434	Reactive groups: 0

Topological Properties
Globularity: 0.0221458	Sterimol/B1: 2.74381	Sterimol/B2: 3.13007	Sterimol/B3: 4.09949
Sterimol/B4: 5.1849	Sterimol/L: 19.5809

Surface and Volume Properties
Accessible surface: 586.092	Positive charged surface: 422.444	Negative charged surface: 157.381	Volume: 304.375
Hydrophobic surface: 483.771	Hydrophilic surface: 102.321

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.