MMsINC Database Search


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MMsINC code: MMs00630875

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N(CC)CC)Cc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.377 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.36388	SlogP: 3.29562	Reactive groups: 0

Topological Properties
Globularity: 0.116902	Sterimol/B1: 3.28638	Sterimol/B2: 4.00389	Sterimol/B3: 4.78854
Sterimol/B4: 6.64576	Sterimol/L: 15.7452

Surface and Volume Properties
Accessible surface: 557.698	Positive charged surface: 400.256	Negative charged surface: 152.586	Volume: 303
Hydrophobic surface: 440.228	Hydrophilic surface: 117.47

Pharmacophoric Properties
Hydrogen bond donors: 0	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.