MMsINC Database Search


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MMsINC code: MMs01682329

Type: Neutral
Formula: C₁₉H₂₂N₄O₂

SMILES:

O=C(Nc1ccccc1)N1CCN(CC1C)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H22N4O2/c1-15-14-22(18(24)20-16-8-4-2-5-9-16)12-13-23(15)19(25)21-17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3,(H,20,24)(H,21,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7707 kcal/mol

Physical Properties
Molecular Weight: 338.411 g/mol	logS: -3.52991	SlogP: 3.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0303024	Sterimol/B1: 2.23351	Sterimol/B2: 2.35752	Sterimol/B3: 4.65212
Sterimol/B4: 6.71872	Sterimol/L: 19.8765

Surface and Volume Properties
Accessible surface: 606.468	Positive charged surface: 384.21	Negative charged surface: 222.258	Volume: 333.75
Hydrophobic surface: 526.488	Hydrophilic surface: 79.98

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.