MMsINC Database Search


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MMsINC code: MMs01064088

Type: Neutral
Formula: C₂₀H₂₅N₅O₂

SMILES:

O(C)c1cc(ccc1OC)CCNc1ncnc2n3CCCCCc3nc12

InChI:

InChI=1/C20H25N5O2/c1-26-15-8-7-14(12-16(15)27-2)9-10-21-19-18-20(23-13-22-19)25-11-5-3-4-6-17(25)24-18/h7-8,12-13H,3-6,9-11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.145 kcal/mol

Physical Properties
Molecular Weight: 367.453 g/mol	logS: -4.0248	SlogP: 3.49084	Reactive groups: 0

Topological Properties
Globularity: 0.0551241	Sterimol/B1: 2.32335	Sterimol/B2: 3.59019	Sterimol/B3: 5.16061
Sterimol/B4: 6.88135	Sterimol/L: 20.6065

Surface and Volume Properties
Accessible surface: 670.373	Positive charged surface: 548.885	Negative charged surface: 121.488	Volume: 357.375
Hydrophobic surface: 550.499	Hydrophilic surface: 119.874

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.