MMsINC Database Search


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MMsINC code: MMs02739942

Type: Neutral
Formula: C₁₆H₂₇N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)N(CC)CC)C

InChI:

InChI=1/C16H27N5O4/c1-6-20(7-2)15-17-13-12(14(23)18-16(24)19(13)5)21(15)8-11(22)9-25-10(3)4/h10-11,22H,6-9H2,1-5H3,(H,18,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6321 kcal/mol

Physical Properties
Molecular Weight: 353.423 g/mol	logS: -2.57241	SlogP: 1.0812	Reactive groups: 0

Topological Properties
Globularity: 0.123025	Sterimol/B1: 2.16125	Sterimol/B2: 3.62806	Sterimol/B3: 6.19394
Sterimol/B4: 8.22284	Sterimol/L: 16.104

Surface and Volume Properties
Accessible surface: 617.587	Positive charged surface: 454.981	Negative charged surface: 162.606	Volume: 340.625
Hydrophobic surface: 367.507	Hydrophilic surface: 250.08

Pharmacophoric Properties
Hydrogen bond donors: 2	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.