MMsINC Database Search


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MMsINC code: MMs02612956

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(NCc1ccncc1)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C18H23N5O/c1-13-11-14(2)22-18(21-13)23-9-5-16(6-10-23)17(24)20-12-15-3-7-19-8-4-15/h3-4,7-8,11,16H,5-6,9-10,12H2,1-2H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9802 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.43486	SlogP: 2.28764	Reactive groups: 0

Topological Properties
Globularity: 0.0461175	Sterimol/B1: 2.66677	Sterimol/B2: 3.09711	Sterimol/B3: 4.49995
Sterimol/B4: 6.99785	Sterimol/L: 17.9125

Surface and Volume Properties
Accessible surface: 616.992	Positive charged surface: 468.472	Negative charged surface: 148.52	Volume: 323.625
Hydrophobic surface: 532.927	Hydrophilic surface: 84.065

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: no related molecules available.