MMsINC Database Search


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MMsINC code: MMs01064121

Type: Neutral
Formula: C₁₈H₂₁N₅O

SMILES:

O(C)c1cc(ccc1)CNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C18H21N5O/c1-24-14-7-5-6-13(10-14)11-19-17-16-18(21-12-20-17)23-9-4-2-3-8-15(23)22-16/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7659 kcal/mol

Physical Properties
Molecular Weight: 323.4 g/mol	logS: -3.91295	SlogP: 3.70617	Reactive groups: 0

Topological Properties
Globularity: 0.0572837	Sterimol/B1: 2.42325	Sterimol/B2: 2.51828	Sterimol/B3: 5.65157
Sterimol/B4: 7.87902	Sterimol/L: 17.4663

Surface and Volume Properties
Accessible surface: 598.13	Positive charged surface: 467.232	Negative charged surface: 130.898	Volume: 316
Hydrophobic surface: 489.164	Hydrophilic surface: 108.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.