MMsINC Database Search


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MMsINC code: MMs01058229

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCCc3nc2c1Nc1ccccc1CC

InChI:

InChI=1/C18H21N5/c1-2-13-8-5-6-9-14(13)21-17-16-18(20-12-19-17)23-11-7-3-4-10-15(23)22-16/h5-6,8-9,12H,2-4,7,10-11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6861 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.59422	SlogP: 4.12504	Reactive groups: 0

Topological Properties
Globularity: 0.0356362	Sterimol/B1: 2.4774	Sterimol/B2: 3.01375	Sterimol/B3: 3.28327
Sterimol/B4: 8.40142	Sterimol/L: 16.1691

Surface and Volume Properties
Accessible surface: 553.602	Positive charged surface: 410.359	Negative charged surface: 143.243	Volume: 306
Hydrophobic surface: 457.597	Hydrophilic surface: 96.005

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.