MMsINC Database Search


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MMsINC code: MMs02729377

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)N1CCCC1)c1ncc(nc1)C

InChI:

InChI=1/C21H26N4O2/c1-17-15-23-19(16-22-17)21(27)25(13-9-18-7-3-2-4-8-18)14-10-20(26)24-11-5-6-12-24/h2-4,7-8,15-16H,5-6,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.543 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -1.7053	SlogP: 2.48239	Reactive groups: 0

Topological Properties
Globularity: 0.0683338	Sterimol/B1: 2.16501	Sterimol/B2: 3.23711	Sterimol/B3: 4.13955
Sterimol/B4: 10.5869	Sterimol/L: 16.7678

Surface and Volume Properties
Accessible surface: 664.839	Positive charged surface: 470.893	Negative charged surface: 193.946	Volume: 367.625
Hydrophobic surface: 593.941	Hydrophilic surface: 70.898

Pharmacophoric Properties
Hydrogen bond donors: 0	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.