MMsINC Database Search


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MMsINC code: MMs02219599

Type: Neutral
Formula: C₁₆H₂₂N₄O₂

SMILES:

OC12NNC(C1CN(C2=O)C1CCCCC1)c1cccnc1

InChI:

InChI=1/C16H22N4O2/c21-15-16(22)13(10-20(15)12-6-2-1-3-7-12)14(18-19-16)11-5-4-8-17-9-11/h4-5,8-9,12-14,18-19,22H,1-3,6-7,10H2/t13-,14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7051 kcal/mol

Physical Properties
Molecular Weight: 302.378 g/mol	logS: -1.14811	SlogP: 0.8057	Reactive groups: 1

Topological Properties
Globularity: 0.0919525	Sterimol/B1: 2.43988	Sterimol/B2: 3.49582	Sterimol/B3: 3.68774
Sterimol/B4: 6.27766	Sterimol/L: 16.4063

Surface and Volume Properties
Accessible surface: 531.42	Positive charged surface: 401.381	Negative charged surface: 130.039	Volume: 289.5
Hydrophobic surface: 400.379	Hydrophilic surface: 131.041

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.