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MMsINC code: MMs01830052

Type: Tautomer
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1ccc(cc1)CCNC(=O)\C=C(/NNC(=O)c1nccnc1)\C

InChI:

InChI=1/C18H21N5O3/c1-13(22-23-18(25)16-12-19-9-10-20-16)11-17(24)21-8-7-14-3-5-15(26-2)6-4-14/h3-6,9-12,22H,7-8H2,1-2H3,(H,21,24)(H,23,25)/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.275 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -1.49599	SlogP: 0.98227	Reactive groups: 0

Topological Properties
Globularity: 0.0275452	Sterimol/B1: 2.21812	Sterimol/B2: 3.09006	Sterimol/B3: 4.14397
Sterimol/B4: 9.2623	Sterimol/L: 21.5123

Surface and Volume Properties
Accessible surface: 654.628	Positive charged surface: 466.114	Negative charged surface: 188.514	Volume: 340.375
Hydrophobic surface: 509.298	Hydrophilic surface: 145.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

search links for this molecule:

Parent related molecule:

MMs01830051
IBS-ZINC02313635