MMsINC Database Search


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MMsINC code: MMs01482082

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(C(=O)c1c2CCCCc2nc2c1cccc2)CC(=O)NC(CC)CC

InChI:

InChI=1/C21H26N2O3/c1-3-14(4-2)22-19(24)13-26-21(25)20-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)20/h5,7,9,11,14H,3-4,6,8,10,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1382 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -4.67449	SlogP: 3.57514	Reactive groups: 0

Topological Properties
Globularity: 0.0627771	Sterimol/B1: 3.83398	Sterimol/B2: 4.12109	Sterimol/B3: 4.63467
Sterimol/B4: 7.37836	Sterimol/L: 15.9045

Surface and Volume Properties
Accessible surface: 643.539	Positive charged surface: 433.368	Negative charged surface: 204.888	Volume: 354.375
Hydrophobic surface: 526.521	Hydrophilic surface: 117.018

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.