MMsINC Database Search


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MMsINC code: MMs00651853

Type: Neutral
Formula: C₂₁H₂₅N₃O₃

SMILES:

O=C(NCC(C)C)c1ccccc1NC(=O)c1ccc(NC(=O)CC)cc1

InChI:

InChI=1/C21H25N3O3/c1-4-19(25)23-16-11-9-15(10-12-16)20(26)24-18-8-6-5-7-17(18)21(27)22-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,22,27)(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8639 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -4.64297	SlogP: 3.6732	Reactive groups: 0

Topological Properties
Globularity: 0.0195745	Sterimol/B1: 2.90231	Sterimol/B2: 3.09337	Sterimol/B3: 3.26637
Sterimol/B4: 10.1698	Sterimol/L: 17.9611

Surface and Volume Properties
Accessible surface: 681.988	Positive charged surface: 438.357	Negative charged surface: 243.631	Volume: 365.625
Hydrophobic surface: 519.83	Hydrophilic surface: 162.158

Pharmacophoric Properties
Hydrogen bond donors: 3	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.