MMsINC Database Search


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MMsINC code: MMs01159345

Type: Neutral
Formula: C₂₁H₃₁N₃O₃

SMILES:

O=C(N(CCC)CC(=O)NCC(=O)Nc1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C21H31N3O3/c1-3-13-24(21(27)17-7-5-4-6-8-17)15-20(26)22-14-19(25)23-18-11-9-16(2)10-12-18/h9-12,17H,3-8,13-15H2,1-2H3,(H,22,26)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2408 kcal/mol

Physical Properties
Molecular Weight: 373.497 g/mol	logS: -4.68354	SlogP: 2.86862	Reactive groups: 0

Topological Properties
Globularity: 0.0506554	Sterimol/B1: 2.2056	Sterimol/B2: 3.53019	Sterimol/B3: 3.59513
Sterimol/B4: 10.9553	Sterimol/L: 18.5905

Surface and Volume Properties
Accessible surface: 694.033	Positive charged surface: 491.392	Negative charged surface: 202.641	Volume: 381.125
Hydrophobic surface: 564.497	Hydrophilic surface: 129.536

Pharmacophoric Properties
Hydrogen bond donors: 2	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.