MMsINC Database Search


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MMsINC code: MMs01754720

Type: Neutral
Formula: C₁₇H₂₂N₄

SMILES:

n1c(cc(nc1NCc1ccccc1)N1CCCCC1)C

InChI:

InChI=1/C17H22N4/c1-14-12-16(21-10-6-3-7-11-21)20-17(19-14)18-13-15-8-4-2-5-9-15/h2,4-5,8-9,12H,3,6-7,10-11,13H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5916 kcal/mol

Physical Properties
Molecular Weight: 282.391 g/mol	logS: -3.76005	SlogP: 3.65382	Reactive groups: 0

Topological Properties
Globularity: 0.0611171	Sterimol/B1: 1.969	Sterimol/B2: 3.44591	Sterimol/B3: 3.84317
Sterimol/B4: 9.17647	Sterimol/L: 16.0468

Surface and Volume Properties
Accessible surface: 567.898	Positive charged surface: 414.327	Negative charged surface: 153.571	Volume: 296.375
Hydrophobic surface: 510.633	Hydrophilic surface: 57.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.