MMsINC Database Search


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MMsINC code: MMs01137328

Type: Neutral
Formula: C₁₈H₂₃N₅O₂

SMILES:

O=C(N(C(CC)C)CCC(=O)NCc1ccncc1)c1nccnc1

InChI:

InChI=1/C18H23N5O2/c1-3-14(2)23(18(25)16-13-20-9-10-21-16)11-6-17(24)22-12-15-4-7-19-8-5-15/h4-5,7-10,13-14H,3,6,11-12H2,1-2H3,(H,22,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7559 kcal/mol

Physical Properties
Molecular Weight: 341.415 g/mol	logS: -0.4821	SlogP: 2.0852	Reactive groups: 0

Topological Properties
Globularity: 0.0978016	Sterimol/B1: 2.25753	Sterimol/B2: 2.52483	Sterimol/B3: 5.72913
Sterimol/B4: 9.0641	Sterimol/L: 15.5254

Surface and Volume Properties
Accessible surface: 602.741	Positive charged surface: 461.132	Negative charged surface: 141.609	Volume: 336.25
Hydrophobic surface: 466.083	Hydrophilic surface: 136.658

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.