MMsINC Database Search


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MMsINC code: MMs03314611

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(NN=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)N

InChI:

InChI=1/C18H23N5O/c1-22(2)15-9-5-13(6-10-15)17(20-21-18(19)24)14-7-11-16(12-8-14)23(3)4/h5-12H,1-4H3,(H3,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.87 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -3.63898	SlogP: 2.2393	Reactive groups: 0

Topological Properties
Globularity: 0.0383993	Sterimol/B1: 3.15048	Sterimol/B2: 3.49023	Sterimol/B3: 4.67435
Sterimol/B4: 8.17067	Sterimol/L: 16.7282

Surface and Volume Properties
Accessible surface: 611.542	Positive charged surface: 460.048	Negative charged surface: 151.494	Volume: 330.125
Hydrophobic surface: 479.869	Hydrophilic surface: 131.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.