MMsINC Database Search


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MMsINC code: MMs03463364

Type: Neutral
Formula: C₁₇H₂₃N₅O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]ccc1

InChI:

InChI=1/C17H23N5O/c1-13(2)20-14-5-3-8-19-16(14)21-9-11-22(12-10-21)17(23)15-6-4-7-18-15/h3-8,13,18,20H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.124 kcal/mol

Physical Properties
Molecular Weight: 313.405 g/mol	logS: -1.39575	SlogP: 2.1924	Reactive groups: 0

Topological Properties
Globularity: 0.113343	Sterimol/B1: 1.97744	Sterimol/B2: 3.46819	Sterimol/B3: 4.82749
Sterimol/B4: 8.64074	Sterimol/L: 16.3748

Surface and Volume Properties
Accessible surface: 583.936	Positive charged surface: 409.834	Negative charged surface: 174.101	Volume: 315.625
Hydrophobic surface: 445.89	Hydrophilic surface: 138.046

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.