MMsINC Database Search


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MMsINC code: MMs00645493

Type: Neutral
Formula: C₁₆H₂₁N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)N1CCC(CC1)C(OC)=O)C

InChI:

InChI=1/C16H21N5O5/c1-18-13-12(14(23)19(2)16(18)25)21(9-17-13)8-11(22)20-6-4-10(5-7-20)15(24)26-3/h9-10H,4-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.48956 kcal/mol

Physical Properties
Molecular Weight: 363.374 g/mol	logS: -1.47194	SlogP: 0.2029	Reactive groups: 0

Topological Properties
Globularity: 0.062436	Sterimol/B1: 3.58173	Sterimol/B2: 3.66737	Sterimol/B3: 4.70672
Sterimol/B4: 5.63275	Sterimol/L: 17.7797

Surface and Volume Properties
Accessible surface: 599.35	Positive charged surface: 491.637	Negative charged surface: 107.714	Volume: 326.125
Hydrophobic surface: 457.404	Hydrophilic surface: 141.946

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.