MMsINC Database Search


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MMsINC code: MMs00904389

Type: Neutral
Formula: C₂₂H₂₇N₃O

SMILES:

O=C(NCCCCCC)c1cc2ncn(c2cc1)-c1cc(cc(c1)C)C

InChI:

InChI=1/C22H27N3O/c1-4-5-6-7-10-23-22(26)18-8-9-21-20(14-18)24-15-25(21)19-12-16(2)11-17(3)13-19/h8-9,11-15H,4-7,10H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5875 kcal/mol

Physical Properties
Molecular Weight: 349.478 g/mol	logS: -6.69106	SlogP: 4.95244	Reactive groups: 0

Topological Properties
Globularity: 0.0294683	Sterimol/B1: 3.49611	Sterimol/B2: 3.71382	Sterimol/B3: 4.41293
Sterimol/B4: 7.3974	Sterimol/L: 22.0245

Surface and Volume Properties
Accessible surface: 692.129	Positive charged surface: 468.258	Negative charged surface: 223.871	Volume: 369.25
Hydrophobic surface: 595.705	Hydrophilic surface: 96.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.