MMsINC Database Search


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MMsINC code: MMs02327834

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1N(CC)C(=O)N(c2nc([nH]c12)Cc1ccccc1)CCN(C)C

InChI:

InChI=1/C18H23N5O2/c1-4-22-17(24)15-16(23(18(22)25)11-10-21(2)3)20-14(19-15)12-13-8-6-5-7-9-13/h5-9H,4,10-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.048 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -2.65417	SlogP: 1.96417	Reactive groups: 0

Topological Properties
Globularity: 0.111685	Sterimol/B1: 3.4056	Sterimol/B2: 4.20616	Sterimol/B3: 4.2778
Sterimol/B4: 8.13333	Sterimol/L: 15.6945

Surface and Volume Properties
Accessible surface: 598.372	Positive charged surface: 445.082	Negative charged surface: 153.29	Volume: 334
Hydrophobic surface: 475.642	Hydrophilic surface: 122.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02327835
NCID-ZINC01697223