MMsINC Database Search


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MMsINC code: MMs03011203

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C(=O)Cn1c2c(nc1)cccc2)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C21H23N3O3/c1-2-3-6-16-9-11-17(12-10-16)23-20(25)14-27-21(26)13-24-15-22-18-7-4-5-8-19(18)24/h4-5,7-12,15H,2-3,6,13-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4231 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -6.12277	SlogP: 3.82717	Reactive groups: 1

Topological Properties
Globularity: 0.026035	Sterimol/B1: 3.23588	Sterimol/B2: 3.26155	Sterimol/B3: 3.84949
Sterimol/B4: 6.14458	Sterimol/L: 23.0608

Surface and Volume Properties
Accessible surface: 692.973	Positive charged surface: 456.34	Negative charged surface: 236.633	Volume: 362.5
Hydrophobic surface: 563.221	Hydrophilic surface: 129.752

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.