MMsINC Database Search


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MMsINC code: MMs00272795

Type: Neutral
Formula: C₁₇H₂₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NC(CCCCCC)C)C

InChI:

InChI=1/C17H27N5O3/c1-5-6-7-8-9-12(2)19-13(23)10-22-11-18-15-14(22)16(24)21(4)17(25)20(15)3/h11-12H,5-10H2,1-4H3,(H,19,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-10.6114 kcal/mol

Physical Properties
Molecular Weight: 349.435 g/mol	logS: -3.77797	SlogP: 2.2664	Reactive groups: 0

Topological Properties
Globularity: 0.0341596	Sterimol/B1: 2.91172	Sterimol/B2: 3.15353	Sterimol/B3: 3.80445
Sterimol/B4: 7.07473	Sterimol/L: 19.4813

Surface and Volume Properties
Accessible surface: 652.9	Positive charged surface: 523.161	Negative charged surface: 129.739	Volume: 346.375
Hydrophobic surface: 493.301	Hydrophilic surface: 159.599

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.