MMsINC Database Search


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MMsINC code: MMs03086415

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(nc(c2c1N)-c1ccc(cc1)C)CC(C)(C)C

InChI:

InChI=1/C17H21N5/c1-11-5-7-12(8-6-11)14-13-15(18)19-10-20-16(13)22(21-14)9-17(2,3)4/h5-8,10H,9H2,1-4H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9892 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -5.06273	SlogP: 3.69642	Reactive groups: 0

Topological Properties
Globularity: 0.0558814	Sterimol/B1: 2.93377	Sterimol/B2: 3.29883	Sterimol/B3: 3.57265
Sterimol/B4: 7.3939	Sterimol/L: 15.234

Surface and Volume Properties
Accessible surface: 533.869	Positive charged surface: 371.371	Negative charged surface: 158.387	Volume: 301.625
Hydrophobic surface: 373.787	Hydrophilic surface: 160.082

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.