MMsINC Database Search


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MMsINC code: MMs02523342

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(CC)c1ccccc1NC(=O)N1CCC(CC1)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)24-21(26)25-13-11-15(12-14-25)20-22-16-7-3-4-8-17(16)23-20/h3-10,15H,2,11-14H2,1H3,(H,22,23)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.551 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -4.20762	SlogP: 4.3731	Reactive groups: 0

Topological Properties
Globularity: 0.0562206	Sterimol/B1: 2.38248	Sterimol/B2: 3.25723	Sterimol/B3: 4.28584
Sterimol/B4: 8.74921	Sterimol/L: 19.1063

Surface and Volume Properties
Accessible surface: 664.462	Positive charged surface: 450.212	Negative charged surface: 214.25	Volume: 355.75
Hydrophobic surface: 568.617	Hydrophilic surface: 95.845

Pharmacophoric Properties
Hydrogen bond donors: 3	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.