MMsINC Database Search


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MMsINC code: MMs00520532

Type: Neutral
Formula: C₂₃H₂₈N₄O₂

SMILES:

O1CCN(CC1)c1nc2cc(ccc2n1Cc1ccccc1)C(=O)N(CC)CC

InChI:

InChI=1/C23H28N4O2/c1-3-25(4-2)22(28)19-10-11-21-20(16-19)24-23(26-12-14-29-15-13-26)27(21)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.797 kcal/mol

Physical Properties
Molecular Weight: 392.503 g/mol	logS: -4.98168	SlogP: 3.6696	Reactive groups: 0

Topological Properties
Globularity: 0.0811548	Sterimol/B1: 3.0858	Sterimol/B2: 4.23996	Sterimol/B3: 6.21727
Sterimol/B4: 6.22322	Sterimol/L: 16.6235

Surface and Volume Properties
Accessible surface: 665.226	Positive charged surface: 460.604	Negative charged surface: 204.622	Volume: 392.75
Hydrophobic surface: 546.611	Hydrophilic surface: 118.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.