MMsINC Database Search


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MMsINC code: MMs00387048

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O(CCNC(=O)CN(C(=O)c1ccc(nc1)N1CCCC1)c1ccccc1)C

InChI:

InChI=1/C21H26N4O3/c1-28-14-11-22-20(26)16-25(18-7-3-2-4-8-18)21(27)17-9-10-19(23-15-17)24-12-5-6-13-24/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=216.818 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -3.097	SlogP: 2.0912	Reactive groups: 0

Topological Properties
Globularity: 0.0546495	Sterimol/B1: 2.21105	Sterimol/B2: 2.33531	Sterimol/B3: 4.29092
Sterimol/B4: 12.24	Sterimol/L: 16.8021

Surface and Volume Properties
Accessible surface: 676.466	Positive charged surface: 502.121	Negative charged surface: 174.345	Volume: 374.125
Hydrophobic surface: 582.387	Hydrophilic surface: 94.079

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.