MMsINC Database Search


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MMsINC code: MMs02141801

Type: Neutral
Formula: C₁₈H₁₈N₄O₂

SMILES:

O(C)c1cc(ccc1)C(=O)N1CCN(CC1)c1ncccc1C#N

InChI:

InChI=1/C18H18N4O2/c1-24-16-6-2-4-14(12-16)18(23)22-10-8-21(9-11-22)17-15(13-19)5-3-7-20-17/h2-7,12H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.618 kcal/mol

Physical Properties
Molecular Weight: 322.368 g/mol	logS: -2.75004	SlogP: 1.92428	Reactive groups: 0

Topological Properties
Globularity: 0.106947	Sterimol/B1: 2.45275	Sterimol/B2: 4.66429	Sterimol/B3: 4.72557
Sterimol/B4: 7.32425	Sterimol/L: 16.1081

Surface and Volume Properties
Accessible surface: 578.485	Positive charged surface: 400.797	Negative charged surface: 177.688	Volume: 310
Hydrophobic surface: 455.486	Hydrophilic surface: 122.999

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.