MMsINC Database Search


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MMsINC code: MMs03679715

Type: Neutral
Formula: C₂₃H₂₇N₃O

SMILES:

O=C(N)c1c(-c2cccnc2)c(n(Cc2ccccc2)c1C)CCCCC

InChI:

InChI=1/C23H27N3O/c1-3-4-6-13-20-22(19-12-9-14-25-15-19)21(23(24)27)17(2)26(20)16-18-10-7-5-8-11-18/h5,7-12,14-15H,3-4,6,13,16H2,1-2H3,(H2,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3654 kcal/mol

Physical Properties
Molecular Weight: 361.489 g/mol	logS: -5.28458	SlogP: 5.00479	Reactive groups: 0

Topological Properties
Globularity: 0.214812	Sterimol/B1: 2.44044	Sterimol/B2: 3.99114	Sterimol/B3: 5.05846
Sterimol/B4: 9.28984	Sterimol/L: 14.6645

Surface and Volume Properties
Accessible surface: 653.447	Positive charged surface: 439.675	Negative charged surface: 213.773	Volume: 379
Hydrophobic surface: 509.751	Hydrophilic surface: 143.696

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.