MMsINC Database Search


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MMsINC code: MMs01142921

Type: Neutral
Formula: C₂₃H₂₇N₃O₂

SMILES:

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

InChI:

InChI=1/C23H27N3O2/c1-3-4-5-9-15-24-23(27)22-17-21(18-11-10-14-20(16-18)28-2)25-26(22)19-12-7-6-8-13-19/h6-8,10-14,16-17H,3-5,9,15H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5276 kcal/mol

Physical Properties
Molecular Weight: 377.488 g/mol	logS: -6.35804	SlogP: 4.858	Reactive groups: 0

Topological Properties
Globularity: 0.0168387	Sterimol/B1: 2.93326	Sterimol/B2: 2.99313	Sterimol/B3: 3.74005
Sterimol/B4: 10.8571	Sterimol/L: 21.8101

Surface and Volume Properties
Accessible surface: 719.592	Positive charged surface: 488.787	Negative charged surface: 230.804	Volume: 389.125
Hydrophobic surface: 637.95	Hydrophilic surface: 81.642

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.