MMsINC Database Search


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MMsINC code: MMs00765110

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O1CCN(CC1)c1cc(NCc2ccc(cc2)C(C)(C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C21H27N3O3/c1-21(2,3)17-6-4-16(5-7-17)15-22-19-14-18(8-9-20(19)24(25)26)23-10-12-27-13-11-23/h4-9,14,22H,10-13,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.676 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -5.97794	SlogP: 4.6074	Reactive groups: 0

Topological Properties
Globularity: 0.0442904	Sterimol/B1: 3.08685	Sterimol/B2: 3.16838	Sterimol/B3: 4.16501
Sterimol/B4: 8.1935	Sterimol/L: 18.8307

Surface and Volume Properties
Accessible surface: 642.207	Positive charged surface: 425.057	Negative charged surface: 217.15	Volume: 365
Hydrophobic surface: 484.093	Hydrophilic surface: 158.114

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