MMsINC Database Search


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MMsINC code: MMs03646178

Type: Neutral
Formula: C₂₅H₂₇N₃O

SMILES:

O(CCCCCC)c1ccc(cc1)-c1c(-c2ccccc2)c(nc(N)c1C#N)C

InChI:

InChI=1/C25H27N3O/c1-3-4-5-9-16-29-21-14-12-20(13-15-21)24-22(17-26)25(27)28-18(2)23(24)19-10-7-6-8-11-19/h6-8,10-15H,3-5,9,16H2,1-2H3,(H2,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9807 kcal/mol

Physical Properties
Molecular Weight: 385.511 g/mol	logS: -7.80098	SlogP: 6.137	Reactive groups: 0

Topological Properties
Globularity: 0.0418381	Sterimol/B1: 3.123	Sterimol/B2: 4.5813	Sterimol/B3: 6.40002
Sterimol/B4: 6.41649	Sterimol/L: 20.327

Surface and Volume Properties
Accessible surface: 713.03	Positive charged surface: 488.979	Negative charged surface: 221.828	Volume: 402.875
Hydrophobic surface: 546.916	Hydrophilic surface: 166.114

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.