MMsINC Database Search


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MMsINC code: MMs01881612

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CCN(C)C)C1=O)c1ncccc1

InChI:

InChI=1/C21H23N3O3/c1-14-7-9-15(10-8-14)19(25)17-18(16-6-4-5-11-22-16)24(13-12-23(2)3)21(27)20(17)26/h4-11,17-18H,12-13H2,1-3H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7456 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.02753	SlogP: 1.99862	Reactive groups: 0

Topological Properties
Globularity: 0.0980139	Sterimol/B1: 3.53366	Sterimol/B2: 4.30171	Sterimol/B3: 5.29741
Sterimol/B4: 7.56635	Sterimol/L: 17.3491

Surface and Volume Properties
Accessible surface: 644.812	Positive charged surface: 426.75	Negative charged surface: 218.062	Volume: 357.375
Hydrophobic surface: 540.451	Hydrophilic surface: 104.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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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