MMsINC Database Search


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MMsINC code: MMs02654246

Type: Neutral
Formula: C₂₁H₂₁N₃O₂

SMILES:

O(C)c1cc(ccc1)-c1nn(c(c1)C(=O)N1CCCC1)-c1ccccc1

InChI:

InChI=1/C21H21N3O2/c1-26-18-11-7-8-16(14-18)19-15-20(21(25)23-12-5-6-13-23)24(22-19)17-9-3-2-4-10-17/h2-4,7-11,14-15H,5-6,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.498 kcal/mol

Physical Properties
Molecular Weight: 347.418 g/mol	logS: -4.72979	SlogP: 3.7839	Reactive groups: 0

Topological Properties
Globularity: 0.0365461	Sterimol/B1: 3.19096	Sterimol/B2: 3.30822	Sterimol/B3: 6.60382
Sterimol/B4: 6.95667	Sterimol/L: 16.0235

Surface and Volume Properties
Accessible surface: 620.965	Positive charged surface: 412.769	Negative charged surface: 208.196	Volume: 342.75
Hydrophobic surface: 569.495	Hydrophilic surface: 51.47

Pharmacophoric Properties
Hydrogen bond donors: 0	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.