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NCID-ZINC05707433

MMsINC code: MMs02488287

Type: Neutral
Formula: C₁₇H₂₅N₅O₄

SMILES:

OC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)CCCNC(N)=N

InChI:

InChI=1/C17H25N5O4/c1-11(23)21-14(10-12-6-3-2-4-7-12)15(24)22-13(16(25)26)8-5-9-20-17(18)19/h2-4,6-7,13-14H,5,8-10H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,18,19,20)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.418 g/mol	logS: -2.49233	SlogP: -0.43356	Reactive groups: 0

Topological Properties
Globularity: 0.13527	Sterimol/B1: 3.76147	Sterimol/B2: 3.81557	Sterimol/B3: 5.25211
Sterimol/B4: 7.67314	Sterimol/L: 17.3021

Surface and Volume Properties
Accessible surface: 646.217	Positive charged surface: 423.946	Negative charged surface: 222.271	Volume: 343.375
Hydrophobic surface: 359.909	Hydrophilic surface: 286.308

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.