MMsINC Database Search


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MMsINC code: MMs02064370

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCC)Nc1ccc(cc1)C)C

InChI:

InChI=1/C18H23N5O2/c1-4-5-6-11-23-14-15(22(3)18(25)21-16(14)24)20-17(23)19-13-9-7-12(2)8-10-13/h7-10H,4-6,11H2,1-3H3,(H,19,20)(H,21,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.04862 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -5.04972	SlogP: 3.69132	Reactive groups: 0

Topological Properties
Globularity: 0.0637861	Sterimol/B1: 2.32753	Sterimol/B2: 2.48233	Sterimol/B3: 4.03104
Sterimol/B4: 10.3683	Sterimol/L: 16.2083

Surface and Volume Properties
Accessible surface: 618.971	Positive charged surface: 431.703	Negative charged surface: 187.269	Volume: 330.75
Hydrophobic surface: 455.74	Hydrophilic surface: 163.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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.