MMsINC Database Search


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MMsINC code: MMs03278086

Type: Neutral
Formula: C₂₅H₂₇N₃O

SMILES:

O(CCC(n1nnc2c1cccc2)(CCCC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27N3O/c1-2-3-18-25(21-12-6-4-7-13-21,19-20-29-22-14-8-5-9-15-22)28-24-17-11-10-16-23(24)26-27-28/h4-17H,2-3,18-20H2,1H3/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.368 kcal/mol

Physical Properties
Molecular Weight: 385.511 g/mol	logS: -6.42448	SlogP: 6.1457	Reactive groups: 0

Topological Properties
Globularity: 0.165815	Sterimol/B1: 2.19022	Sterimol/B2: 3.66128	Sterimol/B3: 5.46032
Sterimol/B4: 11.3204	Sterimol/L: 17.6581

Surface and Volume Properties
Accessible surface: 679.735	Positive charged surface: 392.485	Negative charged surface: 287.25	Volume: 397.75
Hydrophobic surface: 603.727	Hydrophilic surface: 76.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.