MMsINC Database Search


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MMsINC code: MMs02536643

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C1N=C(NC(C1)C(=O)NCc1ccccc1)N1CCCCC1

InChI:

InChI=1/C17H22N4O2/c22-15-11-14(16(23)18-12-13-7-3-1-4-8-13)19-17(20-15)21-9-5-2-6-10-21/h1,3-4,7-8,14H,2,5-6,9-12H2,(H,18,23)(H,19,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.19659 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -2.7058	SlogP: 1.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0433715	Sterimol/B1: 2.70658	Sterimol/B2: 4.08911	Sterimol/B3: 4.31033
Sterimol/B4: 5.82804	Sterimol/L: 18.1075

Surface and Volume Properties
Accessible surface: 590.719	Positive charged surface: 400.417	Negative charged surface: 190.302	Volume: 307
Hydrophobic surface: 457.118	Hydrophilic surface: 133.601

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.