MMsINC Database Search


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MMsINC code: MMs01161573

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O(C)c1ccc(-n2nc(cc2C(=O)NCCCC)-c2ccccc2)cc1

InChI:

InChI=1/C21H23N3O2/c1-3-4-14-22-21(25)20-15-19(16-8-6-5-7-9-16)23-24(20)17-10-12-18(26-2)13-11-17/h5-13,15H,3-4,14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2872 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.3276	SlogP: 4.0778	Reactive groups: 0

Topological Properties
Globularity: 0.0287405	Sterimol/B1: 2.79278	Sterimol/B2: 3.34716	Sterimol/B3: 7.55234
Sterimol/B4: 9.12015	Sterimol/L: 16.4103

Surface and Volume Properties
Accessible surface: 660.171	Positive charged surface: 434.327	Negative charged surface: 225.844	Volume: 354.5
Hydrophobic surface: 578.161	Hydrophilic surface: 82.01

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.