MMsINC Database Search


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MMsINC code: MMs01191081

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

O=C(NCCc1ncccc1)c1n(Cc2ccccc2C)c(C)c(CC)c1C

InChI:

InChI=1/C24H29N3O/c1-5-22-18(3)23(24(28)26-15-13-21-12-8-9-14-25-21)27(19(22)4)16-20-11-7-6-10-17(20)2/h6-12,14H,5,13,15-16H2,1-4H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1022 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -4.13668	SlogP: 4.6579	Reactive groups: 0

Topological Properties
Globularity: 0.104667	Sterimol/B1: 2.64263	Sterimol/B2: 3.57173	Sterimol/B3: 4.71025
Sterimol/B4: 9.03167	Sterimol/L: 17.351

Surface and Volume Properties
Accessible surface: 675.454	Positive charged surface: 452.48	Negative charged surface: 222.974	Volume: 396.125
Hydrophobic surface: 610.64	Hydrophilic surface: 64.814

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.