MMsINC Database Search


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MMsINC code: MMs00399722

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(CCNc1n2c(nc1-c1ccc(N)cc1)C=C(C=C2)C)C

InChI:

InChI=1/C17H20N4O/c1-12-7-9-21-15(11-12)20-16(17(21)19-8-10-22-2)13-3-5-14(18)6-4-13/h3-7,9,11,19H,8,10,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.471 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.31254	SlogP: 3.0782	Reactive groups: 0

Topological Properties
Globularity: 0.0328646	Sterimol/B1: 2.6058	Sterimol/B2: 3.31094	Sterimol/B3: 3.52605
Sterimol/B4: 9.21703	Sterimol/L: 15.6333

Surface and Volume Properties
Accessible surface: 563.763	Positive charged surface: 389.571	Negative charged surface: 174.192	Volume: 296
Hydrophobic surface: 477.475	Hydrophilic surface: 86.288

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.