MMsINC Database Search


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MMsINC code: MMs00608867

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1cc(ncc1)C(C)(C)C

InChI:

InChI=1/C18H23N5O/c1-18(2,3)15-13-14(5-8-19-15)16(24)22-9-11-23(12-10-22)17-20-6-4-7-21-17/h4-8,13H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.142 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -2.46077	SlogP: 2.1315	Reactive groups: 0

Topological Properties
Globularity: 0.115041	Sterimol/B1: 2.56939	Sterimol/B2: 4.20298	Sterimol/B3: 4.55367
Sterimol/B4: 5.79705	Sterimol/L: 16.5746

Surface and Volume Properties
Accessible surface: 592.669	Positive charged surface: 463.529	Negative charged surface: 129.14	Volume: 323
Hydrophobic surface: 470.767	Hydrophilic surface: 121.902

Pharmacophoric Properties
Hydrogen bond donors: 0	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.