MMsINC Database Search


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MMsINC code: MMs01826234

Type: Neutral
Formula: C₂₁H₂₁N₅O

SMILES:

O(C)c1ccccc1N1CCN(CC1)c1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C21H21N5O/c1-27-18-9-5-4-8-17(18)25-10-12-26(13-11-25)21-20-19(22-14-23-21)15-6-2-3-7-16(15)24-20/h2-9,14,24H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.089 kcal/mol

Physical Properties
Molecular Weight: 359.433 g/mol	logS: -4.55276	SlogP: 3.4463	Reactive groups: 0

Topological Properties
Globularity: 0.0777809	Sterimol/B1: 2.26032	Sterimol/B2: 4.75542	Sterimol/B3: 5.68329
Sterimol/B4: 6.2905	Sterimol/L: 18.09

Surface and Volume Properties
Accessible surface: 625.545	Positive charged surface: 445.432	Negative charged surface: 174.274	Volume: 346.875
Hydrophobic surface: 520.208	Hydrophilic surface: 105.337

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.