MMsINC Database Search


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MMsINC code: MMs01026789

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O1CCN(c2c1cccc2)C(=O)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H24N4O3/c26-20(24-13-11-23(12-14-24)19-7-3-4-10-22-19)8-9-21(27)25-15-16-28-18-6-2-1-5-17(18)25/h1-7,10H,8-9,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.44 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -2.43433	SlogP: 1.936	Reactive groups: 0

Topological Properties
Globularity: 0.0319813	Sterimol/B1: 2.52669	Sterimol/B2: 3.79229	Sterimol/B3: 3.93023
Sterimol/B4: 7.4467	Sterimol/L: 20.266

Surface and Volume Properties
Accessible surface: 649.785	Positive charged surface: 480.797	Negative charged surface: 168.988	Volume: 366
Hydrophobic surface: 564.97	Hydrophilic surface: 84.815

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.