MMsINC Database Search


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MMsINC code: MMs01064954

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n3CCCCc3nc2c1NCCc1cc(ccc1)C

InChI:

InChI=1/C18H21N5/c1-13-5-4-6-14(11-13)8-9-19-17-16-18(21-12-20-17)23-10-3-2-7-15(23)22-16/h4-6,11-12H,2-3,7-10H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9146 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.19619	SlogP: 3.39196	Reactive groups: 0

Topological Properties
Globularity: 0.0521378	Sterimol/B1: 2.23557	Sterimol/B2: 4.54558	Sterimol/B3: 4.90882
Sterimol/B4: 6.04798	Sterimol/L: 18.2657

Surface and Volume Properties
Accessible surface: 592.155	Positive charged surface: 447.575	Negative charged surface: 144.58	Volume: 310
Hydrophobic surface: 491.303	Hydrophilic surface: 100.852

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.