MMsINC Database Search


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MMsINC code: MMs01145744

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

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

InChI:

InChI=1/C23H27N3O/c1-6-18(5)24-23(27)22-14-21(19-11-10-16(3)17(4)13-19)25-26(22)20-9-7-8-15(2)12-20/h7-14,18H,6H2,1-5H3,(H,24,27)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4959 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -6.51097	SlogP: 4.99286	Reactive groups: 0

Topological Properties
Globularity: 0.0680609	Sterimol/B1: 2.09151	Sterimol/B2: 2.46662	Sterimol/B3: 5.51892
Sterimol/B4: 11.7671	Sterimol/L: 16.1689

Surface and Volume Properties
Accessible surface: 687.492	Positive charged surface: 420.414	Negative charged surface: 267.078	Volume: 378.5
Hydrophobic surface: 602.128	Hydrophilic surface: 85.364

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.