MMsINC Database Search


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MMsINC code: MMs01449583

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H18N4O2/c23-18(13-5-6-14-16(11-13)20-12-19-14)21-15-3-1-2-4-17(15)22-7-9-24-10-8-22/h1-6,11-12H,7-10H2,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.342 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -3.99346	SlogP: 2.6518	Reactive groups: 0

Topological Properties
Globularity: 0.0611583	Sterimol/B1: 2.56152	Sterimol/B2: 3.20799	Sterimol/B3: 4.15887
Sterimol/B4: 8.44512	Sterimol/L: 15.4724

Surface and Volume Properties
Accessible surface: 557.355	Positive charged surface: 388.043	Negative charged surface: 169.312	Volume: 304.75
Hydrophobic surface: 452.742	Hydrophilic surface: 104.613

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.