MMsINC Database Search


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MMsINC code: MMs00330338

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O(CCCn1c2c(nc1CCNC(=O)C)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H25N3O2/c1-16-8-10-18(11-9-16)26-15-5-14-24-20-7-4-3-6-19(20)23-21(24)12-13-22-17(2)25/h3-4,6-11H,5,12-15H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6551 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.26578	SlogP: 3.75879	Reactive groups: 0

Topological Properties
Globularity: 0.0667209	Sterimol/B1: 3.25926	Sterimol/B2: 4.26301	Sterimol/B3: 5.70463
Sterimol/B4: 9.00577	Sterimol/L: 17.6958

Surface and Volume Properties
Accessible surface: 680.277	Positive charged surface: 427.852	Negative charged surface: 252.425	Volume: 358.875
Hydrophobic surface: 591.963	Hydrophilic surface: 88.314

Pharmacophoric Properties
Hydrogen bond donors: 1	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.