MMsINC Database Search


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MMsINC code: MMs01180257

Type: Neutral
Formula: C₂₃H₂₃N₅O

SMILES:

O=C(N(Cc1ccccc1-c1ccccc1)Cc1nccn1C)c1n(cnc1)C

InChI:

InChI=1/C23H23N5O/c1-26-13-12-25-22(26)16-28(23(29)21-14-24-17-27(21)2)15-19-10-6-7-11-20(19)18-8-4-3-5-9-18/h3-14,17H,15-16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=244.789 kcal/mol

Physical Properties
Molecular Weight: 385.471 g/mol	logS: -4.3684	SlogP: 4.9144	Reactive groups: 0

Topological Properties
Globularity: 0.354966	Sterimol/B1: 3.88335	Sterimol/B2: 4.88781	Sterimol/B3: 5.77056
Sterimol/B4: 6.43253	Sterimol/L: 13.6005

Surface and Volume Properties
Accessible surface: 611.465	Positive charged surface: 416.69	Negative charged surface: 192.456	Volume: 376.625
Hydrophobic surface: 532.173	Hydrophilic surface: 79.292

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.