MMsINC Database Search


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MMsINC code: MMs00895538

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCc1ccc(cc1)CC)c1cc2ncn(c2cc1)C1CCCCC1

InChI:

InChI=1/C23H27N3O/c1-2-17-8-10-18(11-9-17)15-24-23(27)19-12-13-22-21(14-19)25-16-26(22)20-6-4-3-5-7-20/h8-14,16,20H,2-7,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.926 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.0729	SlogP: 5.39577	Reactive groups: 0

Topological Properties
Globularity: 0.0366565	Sterimol/B1: 2.62004	Sterimol/B2: 3.62418	Sterimol/B3: 3.625
Sterimol/B4: 7.23253	Sterimol/L: 20.4856

Surface and Volume Properties
Accessible surface: 683.053	Positive charged surface: 455.796	Negative charged surface: 227.256	Volume: 373.375
Hydrophobic surface: 584.786	Hydrophilic surface: 98.267

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.