MMsINC Database Search


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MMsINC code: MMs00853944

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCN(CC)CC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.04093 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -3.11453	SlogP: 2.6277	Reactive groups: 0

Topological Properties
Globularity: 0.0913545	Sterimol/B1: 3.49201	Sterimol/B2: 3.75332	Sterimol/B3: 4.85436
Sterimol/B4: 6.07761	Sterimol/L: 15.817

Surface and Volume Properties
Accessible surface: 600.773	Positive charged surface: 417.451	Negative charged surface: 183.322	Volume: 333.75
Hydrophobic surface: 437.568	Hydrophilic surface: 163.205

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00853945
CHEMDIV-ZINC00485750