MMsINC Database Search


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MMsINC code: MMs00900734

Type: Neutral
Formula: C₂₁H₂₇N₃O₂

SMILES:

O(C)c1cc(NC(=O)N(C(C)c2ccncc2)C2CCCCC2)ccc1

InChI:

InChI=1/C21H27N3O2/c1-16(17-11-13-22-14-12-17)24(19-8-4-3-5-9-19)21(25)23-18-7-6-10-20(15-18)26-2/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9493 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -3.68069	SlogP: 5.1135	Reactive groups: 0

Topological Properties
Globularity: 0.138629	Sterimol/B1: 2.30343	Sterimol/B2: 4.46206	Sterimol/B3: 6.52309
Sterimol/B4: 7.00357	Sterimol/L: 17.2917

Surface and Volume Properties
Accessible surface: 606.309	Positive charged surface: 431.756	Negative charged surface: 174.554	Volume: 355.5
Hydrophobic surface: 543.263	Hydrophilic surface: 63.046

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.