MMsINC Database Search


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MMsINC code: MMs01274537

Type: Neutral
Formula: C₁₆H₂₅N₅O₂

SMILES:

O=C(NC(=O)NC(C)(C)C)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C16H25N5O2/c1-16(2,3)19-15(23)18-14(22)12-20-8-10-21(11-9-20)13-6-4-5-7-17-13/h4-7H,8-12H2,1-3H3,(H2,18,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.434 kcal/mol

Physical Properties
Molecular Weight: 319.409 g/mol	logS: -1.79487	SlogP: 0.8279	Reactive groups: 0

Topological Properties
Globularity: 0.0393638	Sterimol/B1: 2.49565	Sterimol/B2: 2.79211	Sterimol/B3: 4.23501
Sterimol/B4: 6.25404	Sterimol/L: 19.4348

Surface and Volume Properties
Accessible surface: 594.025	Positive charged surface: 454.067	Negative charged surface: 139.958	Volume: 318.375
Hydrophobic surface: 440.402	Hydrophilic surface: 153.623

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

MMs01274538
ENAMINE-ZINC02649710