MMsINC Database Search


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MMsINC code: MMs01018042

Type: Neutral
Formula: C₂₁H₂₃N₃O₃

SMILES:

O(C)c1ccccc1CNC(=O)CCCC(=O)n1nc(c2c1cccc2)C

InChI:

InChI=1/C21H23N3O3/c1-15-17-9-4-5-10-18(17)24(23-15)21(26)13-7-12-20(25)22-14-16-8-3-6-11-19(16)27-2/h3-6,8-11H,7,12-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8774 kcal/mol

Physical Properties
Molecular Weight: 365.433 g/mol	logS: -4.21877	SlogP: 3.74662	Reactive groups: 0

Topological Properties
Globularity: 0.0483728	Sterimol/B1: 2.0827	Sterimol/B2: 3.62731	Sterimol/B3: 5.80458
Sterimol/B4: 7.55077	Sterimol/L: 21.0293

Surface and Volume Properties
Accessible surface: 681.856	Positive charged surface: 452.963	Negative charged surface: 223.492	Volume: 361.5
Hydrophobic surface: 595.552	Hydrophilic surface: 86.304

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.