MMsINC Database Search


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MMsINC code: MMs01822402

Type: Neutral
Formula: C₁₅H₂₂N₆O₂

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC#N)NCCCCCC)C

InChI:

InChI=1/C15H22N6O2/c1-3-4-5-6-9-17-14-18-12-11(21(14)10-7-8-16)13(22)19-15(23)20(12)2/h3-7,9-10H2,1-2H3,(H,17,18)(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-36.0484 kcal/mol

Physical Properties
Molecular Weight: 318.381 g/mol	logS: -3.52645	SlogP: 2.35498	Reactive groups: 0

Topological Properties
Globularity: 0.024677	Sterimol/B1: 2.66753	Sterimol/B2: 2.81751	Sterimol/B3: 5.47577
Sterimol/B4: 7.78958	Sterimol/L: 17.6938

Surface and Volume Properties
Accessible surface: 608.683	Positive charged surface: 455.934	Negative charged surface: 152.748	Volume: 306.625
Hydrophobic surface: 353.993	Hydrophilic surface: 254.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.