MMsINC Database Search


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MMsINC code: MMs00407954

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)NC(C)c1ccccc1)C

InChI:

InChI=1/C18H21N5O3/c1-12(13-7-5-4-6-8-13)20-14(24)9-10-23-11-19-16-15(23)17(25)22(3)18(26)21(16)2/h4-8,11-12H,9-10H2,1-3H3,(H,20,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.580771 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -2.83793	SlogP: 2.1543	Reactive groups: 0

Topological Properties
Globularity: 0.069887	Sterimol/B1: 2.83124	Sterimol/B2: 3.13001	Sterimol/B3: 4.91301
Sterimol/B4: 7.41141	Sterimol/L: 17.4629

Surface and Volume Properties
Accessible surface: 629.529	Positive charged surface: 444.227	Negative charged surface: 185.302	Volume: 336.875
Hydrophobic surface: 485.298	Hydrophilic surface: 144.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.