MMsINC Database Search


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MMsINC code: MMs01455854

Type: Neutral
Formula: C₂₃H₂₄N₄O₂

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C23H24N4O2/c1-18-6-4-7-19(16-18)17-29-21-9-3-2-8-20(21)22(28)26-12-14-27(15-13-26)23-24-10-5-11-25-23/h2-11,16H,12-15,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.263 kcal/mol

Physical Properties
Molecular Weight: 388.471 g/mol	logS: -5.09241	SlogP: 3.59282	Reactive groups: 0

Topological Properties
Globularity: 0.132833	Sterimol/B1: 2.31049	Sterimol/B2: 2.62946	Sterimol/B3: 5.59402
Sterimol/B4: 11.2599	Sterimol/L: 15.9162

Surface and Volume Properties
Accessible surface: 691.534	Positive charged surface: 487.886	Negative charged surface: 203.648	Volume: 382.5
Hydrophobic surface: 626.393	Hydrophilic surface: 65.141

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.