MMsINC Database Search


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MMsINC code: MMs01946538

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccccc1N1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2

InChI:

InChI=1/C21H23N3O3/c1-27-19-9-5-4-8-18(19)23-10-12-24(13-11-23)20(25)14-17-15-6-2-3-7-16(15)21(26)22-17/h2-9,17H,10-14H2,1H3,(H,22,26)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.347 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -3.52288	SlogP: 2.3141	Reactive groups: 0

Topological Properties
Globularity: 0.0852341	Sterimol/B1: 2.5226	Sterimol/B2: 3.67078	Sterimol/B3: 4.78233
Sterimol/B4: 7.18235	Sterimol/L: 17.728

Surface and Volume Properties
Accessible surface: 638.488	Positive charged surface: 448.218	Negative charged surface: 190.271	Volume: 351.125
Hydrophobic surface: 525.47	Hydrophilic surface: 113.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.