MMsINC Database Search


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MMsINC code: MMs03699671

Type: Neutral
Formula: C₁₉H₂₁N₅O₂

SMILES:

o1c2c(nc1C(=O)N1CCN(CC1)c1ncccc1NCC)cccc2

InChI:

InChI=1/C19H21N5O2/c1-2-20-15-7-5-9-21-17(15)23-10-12-24(13-11-23)19(25)18-22-14-6-3-4-8-16(14)26-18/h3-9,20H,2,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.076 kcal/mol

Physical Properties
Molecular Weight: 351.41 g/mol	logS: -2.93423	SlogP: 2.617	Reactive groups: 0

Topological Properties
Globularity: 0.109707	Sterimol/B1: 2.13814	Sterimol/B2: 3.62214	Sterimol/B3: 4.91572
Sterimol/B4: 8.16225	Sterimol/L: 17.2383

Surface and Volume Properties
Accessible surface: 621.569	Positive charged surface: 443.43	Negative charged surface: 178.139	Volume: 336
Hydrophobic surface: 498.719	Hydrophilic surface: 122.85

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.