MMsINC Database Search


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MMsINC code: MMs00383871

Type: Neutral
Formula: C₁₄H₂₂N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCCCCC)NNC(=O)C)C

InChI:

InChI=1/C14H22N6O3/c1-4-5-6-7-8-20-10-11(15-13(20)18-17-9(2)21)19(3)14(23)16-12(10)22/h4-8H2,1-3H3,(H,15,18)(H,17,21)(H,16,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.4269 kcal/mol

Physical Properties
Molecular Weight: 322.369 g/mol	logS: -3.37744	SlogP: 1.4924	Reactive groups: 0

Topological Properties
Globularity: 0.0599892	Sterimol/B1: 2.23274	Sterimol/B2: 4.47362	Sterimol/B3: 6.23289
Sterimol/B4: 7.25905	Sterimol/L: 15.8823

Surface and Volume Properties
Accessible surface: 598.63	Positive charged surface: 431.898	Negative charged surface: 166.732	Volume: 302.25
Hydrophobic surface: 367.457	Hydrophilic surface: 231.173

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.