MMsINC Database Search


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MMsINC code: MMs01165765

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(NCCCC)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C23H27N3O/c1-5-6-12-24-23(27)22-15-21(19-11-10-17(3)18(4)14-19)25-26(22)20-9-7-8-16(2)13-20/h7-11,13-15H,5-6,12H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9195 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.69898	SlogP: 4.99446	Reactive groups: 0

Topological Properties
Globularity: 0.0314229	Sterimol/B1: 2.35058	Sterimol/B2: 3.41665	Sterimol/B3: 3.52071
Sterimol/B4: 12.0181	Sterimol/L: 18.0575

Surface and Volume Properties
Accessible surface: 703.565	Positive charged surface: 446.202	Negative charged surface: 257.364	Volume: 381.5
Hydrophobic surface: 630.924	Hydrophilic surface: 72.641

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.