MMsINC Database Search


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MMsINC code: MMs01351545

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ncccc1)c1ccc(cc1)C#N

InChI:

InChI=1/C18H18N4O2/c19-13-15-4-6-16(7-5-15)24-14-18(23)22-11-9-21(10-12-22)17-3-1-2-8-20-17/h1-8H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.769 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.77648	SlogP: 1.68088	Reactive groups: 0

Topological Properties
Globularity: 0.0389102	Sterimol/B1: 2.46582	Sterimol/B2: 3.55809	Sterimol/B3: 3.78575
Sterimol/B4: 6.62138	Sterimol/L: 19.4779

Surface and Volume Properties
Accessible surface: 586.564	Positive charged surface: 383.774	Negative charged surface: 202.79	Volume: 312.75
Hydrophobic surface: 444.776	Hydrophilic surface: 141.788

Pharmacophoric Properties
Hydrogen bond donors: 0	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.